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Basic information
- CAS
161510-50-5- Standard SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)NCc1ccccc1- InChIKey
NVAOIJNKJIRTEW-WJGFFDONSA-N- Molecular formula
- C44H55N5O6
- Average molar mass
- 749.9 g/mol
- Monoisotopic mass
- 749.41523448
Names & identifiers
- Preferred name
- (2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)-L-valyl)amino)-3-hydroxy-5-phenylpentanoyl)-L-isoleucine benzylamide
- IUPAC
- benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Names & synonyms
161510-50-5(2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)-L-valyl)amino)-3-hydroxy-5-phenylpentanoyl)-L-isoleucine benzylamideCHEMBL1790798DTXSID70167179BDBM50407706(2R,3S,4S)-N-[2-(Benzylamino)-4-[[N-[(benzyloxy)carbonyl]-L-valyl]amino]-3-hydroxy-5- phenylpentanoyl]-L-isoleucine benzylamideBenzyl [(2S)-1-{[(2S,3R,4R)-4-(benzylamino)-5-{[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamatebenzyl N-[(1S)-1-[[(1S,2R,3R)-1-benzyl-3-(benzylamino)-4-[[(1S,2S)-1-(benzylcarbamoyl)-2-methyl-butyl]amino]-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
Database identifiers
- CAS
161510-50-5- PubChem CID
- 460222
- DTXSID
DTXSID70167179- ChEMBL
CHEMBL1790798- Nikkaji
- J608.757D
Properties
Computed structural propertiesFilling in
- XLogP
- 6.6
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 21
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,150
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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