Basic information
- CAS
162739-23-3- Standard SMILES
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)NN(Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(C)C)cs1- InChIKey
WQMJFTBFOVJEFK-IMKBVMFZSA-N- Molecular formula
- C39H50N6O5S
- Average molar mass
- 714.9 g/mol
- Monoisotopic mass
- 714.35633989
Names & identifiers
- Preferred name
- 5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane
- IUPAC
- benzyl N-[(2S,3S)-4-[benzyl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Names & synonyms
162739-23-35S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexaneSCHEMBL8330258DTXSID40167449Benzyl [(2S,3S)-4-(1-benzyl-2-{(2S)-3-methyl-2-[(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]butanoyl}hydrazin-1-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamatebenzyl N-[(1S,2S)-1-benzyl-3-[benzyl-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]amino]-2-hydroxy-propyl]carbamate
Database identifiers
- CAS
162739-23-3- PubChem CID
- 475581
- DTXSID
DTXSID40167449
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 18
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,050
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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