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L-Phenylalaninamide, N-(5-((2-(((1,1-dimethylethoxy)carbonyl)amino)-1-oxo-3-phenylpropyl)amino)-4-hydroxy-1-oxo-6-phenyl-2-(phenylmethyl)hexyl)-L-leucyl-, (2R-(2R*,4S*,5S*(S*)))-

HCID 453082
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

CAS
132565-30-1
Standard SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey
OKLXJRBROSFVFX-RUPQPXQESA-N
Molecular formula
C48H61N5O7
Average molar mass
820 g/mol
Monoisotopic mass
819.4570993

Names & identifiers

Preferred name
L-Phenylalaninamide, N-(5-((2-(((1,1-dimethylethoxy)carbonyl)amino)-1-oxo-3-phenylpropyl)amino)-4-hydroxy-1-oxo-6-phenyl-2-(phenylmethyl)hexyl)-L-leucyl-, (2R-(2R*,4S*,5S*(S*)))-
IUPAC
tert-butyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

Names & synonyms

Boc-Phe-CH2Ph-Leu-Phe-NH2132565-30-1L-Phenylalaninamide, N-(5-((2-(((1,1-dimethylethoxy)carbonyl)amino)-1-oxo-3-phenylpropyl)amino)-4-hydroxy-1-oxo-6-phenyl-2-(phenylmethyl)hexyl)-L-leucyl-, (2R-(2R*,4S*,5S*(S*)))-6-Phenyl-5-(N-butyloxycarbonylphenylalaninylamino)-4-hydroxy-2-benzyl-1-(leucinylphenylalaninylamino)-hexanoneL-Phenylalaninamide, N-[5-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxo-3-phenylpropyl]amino]-4-hydroxy-1-oxo-6-phenyl-2-(phenylmethyl)hexyl]-L-leucyl-, [2R-[2R*,4S*,5S*(S*)]]-Hydroxyethylene deriv. 1BDBM750CHEMBL3143341DTXSID80157642tert-butyl N-[(1S)-1-{[(2S,3S,5R)-5-benzyl-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamoyl}-2-phenylethyl]carbamateN-[(2R,4S,5S)-2-Benzyl-5-{[N-(tert-butoxycarbonyl)-L-phenylalanyl]amino}-4-hydroxy-6-phenylhexanoyl]-L-leucyl-L-phenylalaninamidetert-butyl N-[(1S)-2-[[(1S,2S,4R)-5-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]amino]-1-benzyl-2-oxo-ethyl]carbamate

Database identifiers

CAS
132565-30-1
PubChem CID
453082
DTXSID
DTXSID80157642
ChEMBL
CHEMBL3143341
Nikkaji
J384.459E

Properties

Computed structural properties

XLogP
7.3
Topological polar surface area
189 Ų
Hydrogen bond donors
6
Hydrogen bond acceptors
7
Rotatable bonds
23
Heavy atoms
60
Formal charge
0
Complexity
1,330

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Compound notes

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