(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[[(1S)-1-(4-bromophenyl)ethyl]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 644151

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 737001-74-0
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](C)c1ccc(Br)cc1
InChIKey: KUAKTWAFOGVPTF-NEFHVEOBSA-N
Molecular formula: C46H65BrN8O12
Average molar mass: 1,002 g/mol
Monoisotopic mass: 1,000.39053

Names & identifiers

Preferred name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[[(1S)-1-(4-bromophenyl)ethyl]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)-1-(4-bromophenyl)ethyl]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 41737001-74-0BDBM3900CHEMBL499668DTXSID60349306(4R)-4-[(2S)-2-Acetamido-3-carboxypropanamido]-5-{[(2S,3S)-1-({(2S)-1-[(2S,4R)-4-(benzyloxy)-2-(2-{[(1S)-1-(4-bromophenyl)ethyl]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)-1-(4-bromophenyl)ethyl]carbamoyl}(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)-1-(4-bromophenyl)ethyl]amino]carbonyl]-2-propylhydrazide], (4R)- (9CI)

Database identifiers

CAS: 737001-74-0
PubChem CID: 644151
DTXSID: DTXSID60349306

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 282 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 12
Rotatable bonds: 24
Heavy atoms: 67
Formal charge: 0
Complexity: 1,710

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…