| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 14:58:19 UTC |
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| Updated at | 2022-09-07 14:58:20 UTC |
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| NP-MRD ID | NP0251702 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-[2-(n,2-dimethyloct-7-enamido)-n,3-dimethylbutanamido]-n-{1-[(1-{[1-(c-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid |
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| Description | 2-[2-(N,2-dimethyloct-7-enamido)-N,3-dimethylbutanamido]-N-{1-[(1-{[1-(C-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. 2-[2-(N,2-dimethyloct-7-enamido)-N,3-dimethylbutanamido]-N-{1-[(1-{[1-(C-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(C)C(NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C)CCCCC=C)C(=O)N(C)C(C)C(=O)N(C)C(CC1=CC=CC=C1)C(N)=O InChI=1S/C40H66N6O6/c1-14-15-16-18-21-28(8)37(49)46(13)34(27(6)7)40(52)45(12)33(26(4)5)36(48)42-32(25(2)3)39(51)43(10)29(9)38(50)44(11)31(35(41)47)24-30-22-19-17-20-23-30/h14,17,19-20,22-23,25-29,31-34H,1,15-16,18,21,24H2,2-13H3,(H2,41,47)(H,42,48) |
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| Synonyms | | Value | Source |
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| 2-[2-(N,2-Dimethyloct-7-enamido)-N,3-dimethylbutanamido]-N-{1-[(1-{[1-(C-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl)(methyl)carbamoyl]-2-methylpropyl}-3-methylbutanimidate | Generator |
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| Chemical Formula | C40H66N6O6 |
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| Average Mass | 727.0040 Da |
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| Monoisotopic Mass | 726.50438 Da |
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| IUPAC Name | N-{1-[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)(methyl)carbamoyl]ethyl}(methyl)carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-N,2-dimethyloct-7-enamide |
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| Traditional Name | N-{1-[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)(methyl)carbamoyl]ethyl}(methyl)carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}-N,2-dimethyloct-7-enamide |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)C(NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C)CCCCC=C)C(=O)N(C)C(C)C(=O)N(C)C(CC1=CC=CC=C1)C(N)=O |
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| InChI Identifier | InChI=1S/C40H66N6O6/c1-14-15-16-18-21-28(8)37(49)46(13)34(27(6)7)40(52)45(12)33(26(4)5)36(48)42-32(25(2)3)39(51)43(10)29(9)38(50)44(11)31(35(41)47)24-30-22-19-17-20-23-30/h14,17,19-20,22-23,25-29,31-34H,1,15-16,18,21,24H2,2-13H3,(H2,41,47)(H,42,48) |
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| InChI Key | QYTBDYVUMOVEHG-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | N-acyl-alpha amino acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Valine or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alanine or derivatives
- Amphetamine or derivatives
- Monocyclic benzene moiety
- Benzenoid
- N-acyl-amine
- Tertiary carboxylic acid amide
- Carboxamide group
- Carboximidic acid
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidic acid derivative
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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