(2R,3R,4S)-N-((3-Indolyl)ethylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
Basic information
- CAS
161389-20-4- Standard SMILES
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCCC1C=Nc2ccccc21)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C- InChIKey
ZVHFXOSYXGCZQI-JOXOUDDWSA-N- Molecular formula
- C46H56N6O6
- Average molar mass
- 789 g/mol
- Monoisotopic mass
- 788.42613353
Names & identifiers
- Preferred name
- (2R,3R,4S)-N-((3-Indolyl)ethylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
- IUPAC
- benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[2-(3H-indol-3-yl)ethylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Names & synonyms
161389-20-4(2R,3R,4S)-N-((3-Indolyl)ethylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide(2R,3R,4S)-N-[(3-Indolyl)ethylamino]-4-[[N-[(benzyloxy)carbonyl]valyl]amino]-3-hydroxy-5- phenylpentanoyl]valine benzylamidebenzyl N-[(1S)-1-[[(1S,2R,3R)-1-benzyl-4-[[(1S)-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-3-[2-(3H-indol-3-yl)ethylamino]-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
Database identifiers
- CAS
161389-20-4- PubChem CID
- 460205
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 21
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,310
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