for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CC3=CC(=O)OC4=C3C=CC(=C4)OC |
|---|---|
| IUPAC Name | (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid |
| InChIKey | YOUVSUDOGAVRQX-AEAFXXELSA-N |
| INCHI | 1S/C50H62N10O22/c1-24(2)43(57-44(69)31(14-15-39(62)63)54-46(71)33(22-40(64)65)53-38(61)18-26-19-42(68)82-37-21-28(81-4)11-12-29(26)37)48(73)56-34(23-41(66)67)45(70)52-25(3)49(74)58-17-7-9-35(58)47(72)55-32(50(75)76)8-5-6-16-51-30-13-10-27(59(77)78)20-36(30)60(79)80/h10-13,19-21,24-25,31-35,43,51H,5-9,14-18,22-23H2,1-4H3,(H,52,70)(H,53,61)(H,54,71)(H,55,72)(H,56,73)(H,57,69)(H,62,63)(H,64,65)(H,66,67)(H,75,76)/t25-,31-,32-,33-,34-,35-,43-/m0/s1 |
| Molecular Weight | 1155.100 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Peptides |
| Direct Parent | Oligopeptides |
| Alternative Parents | Glutamic acid and derivatives Aspartic acid and derivatives Valine and derivatives Tetracarboxylic acids and derivatives Dinitroanilines Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Coumarins and derivatives 1-benzopyrans Nitrobenzenes Anisoles Pyrrolidinecarboxamides Phenylalkylamines N-acylpyrrolidines Nitroaromatic compounds Secondary alkylarylamines Amino fatty acids Alkyl aryl ethers Pyranones and derivatives N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Lactones Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Azacyclic compounds Oxacyclic compounds Organic oxoazanium compounds Organic zwitterions Carbonyl compounds Organopnictogen compounds Organic oxides Organic salts Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alpha-oligopeptide - Glutamic acid or derivatives - Aspartic acid or derivatives - Tetracarboxylic acid or derivatives - Dinitroaniline - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Proline or derivatives - Valine or derivatives - Alpha-amino acid amide - Coumarin - Benzopyran - 1-benzopyran - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Nitrobenzene - Phenol ether - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - N-acylpyrrolidine - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Anisole - Alkyl aryl ether - Amino fatty acid - Pyranone - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Pyran - Tertiary carboxylic acid amide - Heteroaromatic compound - Pyrrolidine - Carboxamide group - Amino acid - Amino acid or derivatives - Secondary carboxylic acid amide - Lactone - Organic nitro compound - C-nitro compound - Azacycle - Oxacycle - Organic 1,3-dipolar compound - Secondary amine - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Ether - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Organoheterocyclic compound - Organic salt - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Amine - Organopnictogen compound - Organic zwitterion - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
| External Descriptors | Not available |
| Molecular Weight | 1155.100 g/mol |
|---|---|
| XLogP3 | 0.700 |
| Hydrogen Bond Donor Count | 11 |
| Hydrogen Bond Acceptor Count | 23 |
| Rotatable Bond Count | 30 |
| Exact Mass | 1154.4 Da |
| Monoisotopic Mass | 1154.4 Da |
| Topological Polar Surface Area | 483.000 Ų |
| Heavy Atom Count | 82 |
| Formal Charge | 0 |
| Complexity | 2450.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 7 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
