Basic information
- CAS
161510-39-0- Standard SMILES
CCCCN[C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C- InChIKey
OGBBCDCRCVTNKS-YQYWCZHNSA-N- Molecular formula
- C40H55N5O6
- Average molar mass
- 701.9 g/mol
- Monoisotopic mass
- 701.41523449
Names & identifiers
- Preferred name
- (2R,3S,4S)-N-(2-(Butylamino)-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]-4-(butylamino)-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Names & synonyms
161510-39-0(2R,3S,4S)-N-(2-(Butylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamideDTXSID60167168RefChem:206792DTXCID9089659Statine deriv. 10BDBM930CHEMBL105002Val-Val-, 5PhBuCOOH deriv.(2R,3S,4S)-N-[2-(Butylamino)-4-[[N-[(benzyloxy)carbonyl]valyl]amino]-3-hydroxy-5- phenylpentanoyl]valine benzylamideBenzyl [(2S)-1-{[(2S,3R,4R)-5-{[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino}-4-(butylamino)-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamatebenzyl N-[(1S)-1-[[(1S,2R,3R)-1-benzyl-4-[[(1S)-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-3-(butylamino)-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
Show more names
benzyl N-[(1S)-1-{[(2S,3R,4R)-4-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}-2-methylpropyl]carbamate
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 21
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,040
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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