(2R,3R,4S)-N-(2-(Benzylamino)-4-(((N-(((2-benzimidazolyl)methyl)methylamino)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide

HCID 460231

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Basic information

CAS: 161389-24-8
Standard SMILES: CC(C)C(NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1nc2ccccc2[nH]1)C(C)C)C(=O)NCc1ccccc1
InChIKey: BZKSWCPXTIIOKX-RFZDPFFRSA-N
Molecular formula: C45H56N8O5
Average molar mass: 789 g/mol
Monoisotopic mass: 788.43736692

Names & identifiers

Preferred name: (2R,3R,4S)-N-(2-(Benzylamino)-4-(((N-(((2-benzimidazolyl)methyl)methylamino)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
IUPAC: (2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide

Names & synonyms

161389-24-8(2R,3R,4S)-N-(2-(Benzylamino)-4-(((N-(((2-benzimidazolyl)methyl)methylamino)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide(2R,3R,4S)-N-[2-(Benzylamino)-4-[[[N-[[(2-benzimidazolyl)methyl]methylamino]carbonyl]valyl]amino]-3-hydroxy-5-phenylpentanoyl]valine benzylamide(2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methyl-butanoyl]amino]-2-(benzylamino)-N-[1-(benzylcarbamoyl)-2-methyl-propyl]-3-hydroxy-5-phenyl-pentanamide

Database identifiers

CAS: 161389-24-8
PubChem CID: 460231

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 181 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 7
Rotatable bonds: 19
Heavy atoms: 58
Formal charge: 0
Complexity: 1,280

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