NP-MRD: Showing NP-Card for Alteropeptilide A (NP0341852)

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Record Information

Version

2.0

Created at

2024-09-30 00:53:40 UTC

Updated at

2025-06-11 03:35:15 UTC

NP-MRD ID

NP0341852

Natural Product DOI

https://doi.org/10.57994/3340

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alteropeptilide A

Description

Based on a literature review very few articles have been published on Alteropeptilide A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 06142303252D          

 61 66  0  0  1  0            999 V2000
   11.9355    2.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9355    2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2210    3.2435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2210    4.0685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5066    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9355    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5066    2.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0776    2.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3632    3.2435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3632    4.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0776    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6487    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6487    2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    4.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410    4.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    3.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666    2.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186    1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805    2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    4.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6500    3.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0789    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7934    2.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5079    3.2435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2223    2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9368    3.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6513    2.8310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6513    2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3657    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9368    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3657    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0802    2.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7947    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3657    4.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2223    2.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5079    4.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2223    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9760    4.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5280    4.7585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1155    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3705    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8184    6.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0115    6.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7565    5.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3086    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0789    4.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0789    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8326    1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3846    1.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9721    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2271   -0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6750   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8681   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6131    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1652    0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 15 23  1  0  0  0  0
  8 24  2  0  0  0  0
  2 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 30 40  2  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 42 50  1  0  0  0  0
 27 51  2  0  0  0  0
 26 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 53 61  1  0  0  0  0
M  END


  Mrv2104 06142303252D          

 61 66  0  0  1  0            999 V2000
   11.9355    2.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9355    2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2210    3.2435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2210    4.0685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5066    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9355    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5066    2.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0776    2.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3632    3.2435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3632    4.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0776    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6487    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6487    2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    4.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410    4.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    3.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666    2.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186    1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805    2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    4.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6500    3.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0789    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7934    2.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5079    3.2435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2223    2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9368    3.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6513    2.8310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6513    2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3657    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9368    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3657    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0802    2.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7947    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3657    4.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2223    2.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5079    4.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2223    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9760    4.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5280    4.7585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1155    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3705    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8184    6.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0115    6.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7565    5.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3086    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0789    4.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0789    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8326    1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3846    1.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9721    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2271   -0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6750   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8681   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6131    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1652    0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
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 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 15 23  1  0  0  0  0
  8 24  2  0  0  0  0
  2 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 30 40  2  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 42 50  1  0  0  0  0
 27 51  2  0  0  0  0
 26 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 53 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341852

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)[C@@H](C)O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H50N8O9/c1-23(2)37(43(59)61-4)51-40(55)35(18-26-21-46-32-15-9-6-12-29(26)32)48-39(54)34(17-25-20-45-31-14-8-5-11-28(25)31)49-41(56)38(24(3)53)52-44(60)50-36(42(57)58)19-27-22-47-33-16-10-7-13-30(27)33/h5-16,20-24,34-38,45-47,53H,17-19H2,1-4H3,(H,48,54)(H,49,56)(H,51,55)(H,57,58)(H2,50,52,60)/t24-,34+,35+,36+,37+,38+/m1/s1

> <INCHI_KEY>
QYYVKJWWSMZVNH-IXLDJMAUSA-N

> <FORMULA>
C44H50N8O9

> <MOLECULAR_WEIGHT>
834.931

> <EXACT_MASS>
834.370075222

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
86.98460109326886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(1S,2R)-2-hydroxy-1-{[(1S)-2-(1H-indol-3-yl)-1-{[(1S)-2-(1H-indol-3-yl)-1-{[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_LOGP>
3.235775796333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.850177078138266

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.84611172078797

> <JCHEM_POLAR_SURFACE_AREA>
259.62999999999994

> <JCHEM_REFRACTIVITY>
222.82889999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(1S,2R)-2-hydroxy-1-{[(1S)-2-(1H-indol-3-yl)-1-{[(1S)-2-(1H-indol-3-yl)-1-{[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUN-23         0                                  
HETATM    1  O   UNK     0      22.280   3.745   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      22.280   5.285   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.946   6.055   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.946   7.595   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.612   8.365   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      22.280   8.365   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      19.612   5.285   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      18.279   6.055   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      16.945   5.285   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      15.611   6.055   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.611   7.595   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.945   8.365   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.278   8.365   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.278   5.285   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.944   6.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.783   7.586   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      11.277   7.906   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.507   6.573   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.000   6.252   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.524   4.788   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.555   3.643   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.061   3.964   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.537   5.428   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.279   7.595   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      23.613   6.055   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      24.947   5.285   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.281   6.055   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      27.614   5.285   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      28.948   6.055   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.282   5.285   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      31.615   6.055   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      32.949   5.285   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.949   3.745   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.283   2.975   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.615   2.975   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.283   6.055   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      35.616   5.285   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      36.950   6.055   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      34.283   7.595   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      30.282   3.745   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      28.948   7.595   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.282   8.365   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.689   7.738   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      32.719   8.883   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      31.949  10.216   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.425  11.681   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.394  12.825   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.888  12.505   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.412  11.041   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.443   9.896   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      26.281   7.595   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      24.947   3.745   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.281   2.975   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      27.688   3.601   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      28.718   2.456   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      27.948   1.123   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.424  -0.342   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      27.393  -1.486   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      25.887  -1.166   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      25.411   0.299   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      26.442   1.443   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   15                                                  
CONECT   24    8                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27   52                                                  
CONECT   27   26   28   51                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   41                                                  
CONECT   30   29   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   32   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   30                                                            
CONECT   41   29   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45   42                                                  
CONECT   51   27                                                            
CONECT   52   26   53                                                       
CONECT   53   52   54   61                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   56   53                                                  
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₀N₈O₉

Average Mass

834.9310 Da

Monoisotopic Mass

834.37008 Da

IUPAC Name

(2S)-2-({[(1S,2R)-2-hydroxy-1-{[(1S)-2-(1H-indol-3-yl)-1-{[(1S)-2-(1H-indol-3-yl)-1-{[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)[C@@H](C)O)C(C)C

InChI Identifier

InChI=1S/C44H50N8O9/c1-23(2)37(43(59)61-4)51-40(55)35(18-26-21-46-32-15-9-6-12-29(26)32)48-39(54)34(17-25-20-45-31-14-8-5-11-28(25)31)49-41(56)38(24(3)53)52-44(60)50-36(42(57)58)19-27-22-47-33-16-10-7-13-30(27)33/h5-16,20-24,34-38,45-47,53H,17-19H2,1-4H3,(H,48,54)(H,49,56)(H,51,55)(H,57,58)(H2,50,52,60)/t24-,34+,35+,36+,37+,38+/m1/s1

InChI Key

QYYVKJWWSMZVNH-IXLDJMAUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	fuyan@sdu.edu.cn	Shandong University	Fu Yan	2024-09-30	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	fuyan@sdu.edu.cn	Shandong University	Fu Yan	2024-09-30	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	fuyan@sdu.edu.cn	Shandong University	Fu Yan	2024-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	fuyan@sdu.edu.cn	Shandong University	Fu Yan	2024-09-30	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	fuyan@sdu.edu.cn	Shandong University	Fu Yan	2024-09-30	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	fuyan@sdu.edu.cn	Shandong University	Fu Yan	2024-09-30	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	fuyan@sdu.edu.cn	Shandong University	Fu Yan	2024-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	fuyan@sdu.edu.cn	Shandong University	Fu Yan	2024-09-30	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudoalteromonas flavipulchra		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.24	ChemAxon
pKa (Strongest Acidic)	3.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	259.63 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	222.83 m³·mol⁻¹	ChemAxon
Polarizability	86.98 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Alteropeptilide A (NP0341852)

MOL for NP0341852 (Alteropeptilide A)

3D MOL for NP0341852 (Alteropeptilide A)

3D SDF for NP0341852 (Alteropeptilide A)

3D-SDF for NP0341852 (Alteropeptilide A)

PDB for NP0341852 (Alteropeptilide A)

3D PDB for NP0341852 (Alteropeptilide A)

SMILES for NP0341852 (Alteropeptilide A)

INCHI for NP0341852 (Alteropeptilide A)

Structure for NP0341852 (Alteropeptilide A)

3D Structure for NP0341852 (Alteropeptilide A)