(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

HCID 644147

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Basic information

CAS: 737001-71-7
Standard SMILES: CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@H]1CCc2ccccc21
InChIKey: GVPZRPVQAAJXNU-BMRXTTTRSA-N
Molecular formula: C47H66N8O12
Average molar mass: 935.1 g/mol
Monoisotopic mass: 934.48001957

Names & identifiers

Preferred name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
IUPAC: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Names & synonyms

Azapeptide-based compound 36737001-71-7BDBM3895CHEMBL447631DTXSID20349302(4R)-4-[(2S)-2-Acetamido-3-carboxypropanamido]-5-{[(2S,3S)-1-({(2S)-1-[(2S,4R)-4-(benzyloxy)-2-(2-{[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl}-2-propylhydrazine-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}amino)-3-methyl-1-oxopentan-2-yl]amino}-5-oxopentanoic acid(4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-({[(1S)-2,3-dihydro-1H-inden-1-ylcarbamoyl](propyl)amino}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(3S)-3-acetamido-3-formamidopropanoic acid]butanoic acidL-Proline, N-acetyl-L-alpha-aspartyl-D-alpha-glutamyl-L-isoleucyl-L-valyl-4-(phenylmethoxy)-, 5-[2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]carbonyl]-2-propylhydrazide], (4R)- (9CI)

Database identifiers

CAS: 737001-71-7
PubChem CID: 644147
DTXSID: DTXSID20349302

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 282 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 12
Rotatable bonds: 23
Heavy atoms: 67
Formal charge: 0
Complexity: 1,740

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