Valyl-leucyl-prolyl-phenylalanyl-phenylalanyl-valyl-leucine

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Basic information

CAS: 91269-93-1
Standard SMILES: CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)O
InChIKey: CMROHJJOEVQGCF-QBYFNBPSSA-N
Molecular formula: C45H67N7O8
Average molar mass: 834.1 g/mol
Monoisotopic mass: 833.50511212

Overview

specific inhibitor of aspartate proteinases of pepsin type

Names & identifiers

Preferred name: Valyl-leucyl-prolyl-phenylalanyl-phenylalanyl-valyl-leucine
IUPAC: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[1-[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
English name: valyl-leucyl-prolyl-phenylalanyl-phenylalanyl-valyl-leucine
Molecular formula: C45H67N7O8
Molecular weight: 834.06

Names & synonyms

Val-leu-pro-phe-phe-val-leu91269-93-1Valyl-leucyl-prolyl-phenylalanyl-phenylalanyl-valyl-leucineD-Leucine, N-(N-(N-(N-(1-(N-L-valyl-D-leucyl)-L-prolyl)-L-phenylalanyl)-L-phenylalanyl)-L-valyl)-, (E)-RefChem:193629DTXSID80919863N-[(2S)-2-{[(2S)-2-{[(2S)-2-{[(1-{N-[(2S)-2-Amino-1-hydroxy-3-methylbutylidene]-D-leucyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]-D-leucineN-[2-({2-[(2-{[{1-[N-(2-Amino-1-hydroxy-3-methylbutylidene)leucyl]pyrrolidin-2-yl}(hydroxy)methylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1-hydroxy-3-methylbutylidene]leucine(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[1-[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 229 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 9
Rotatable bonds: 22
Heavy atoms: 60
Formal charge: 0
Complexity: 1,440

Physicochemical properties

Boiling point: 1126.724 · 1126.724±65.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.173 · 1.173±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 3.391 · 3.391±0.10(predicted)

Related reactions

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Compound notes

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