Basic information
- CAS
198903-91-2- Standard SMILES
CCOC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cncs2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C- InChIKey
ZSNULXPDQVLDNK-UOPKXQBNSA-N- Molecular formula
- C36H50N6O7S
- Average molar mass
- 710.9 g/mol
- Monoisotopic mass
- 710.34616894
Names & identifiers
- Preferred name
- 1-(4-(Thiazol-5-yl)-phenyl)-4(S)-hydroxy-2-N-(N-ethoxycarbonyl-(L)-valyl)amino)-5(S)-N-(N-methoxycarbonyl-(L)-tert-leucyl)amino-6-phenyl-2-azahexane
- IUPAC
- methyl N-[(2S)-1-[[(2S,3S)-4-[[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Names & synonyms
198903-91-2CHEMBL3269411-(4-(Thiazol-5-yl)-phenyl)-4(S)-hydroxy-2-N-(N-ethoxycarbonyl-(L)-valyl)amino)-5(S)-N-(N-methoxycarbonyl-(L)-tert-leucyl)amino-6-phenyl-2-azahexane1-[4-(Thiazol-5-yl)-phenyl]-4(S)-hydroxy-2-N-(N-ethoxycarbonyl-(L)-valyl)amino]-5(S)-N-(N-methoxycarbonyl-(L)-tert-leucyl)amino-6-phenyl-2-azahexaneSCHEMBL6837DTXSID50173652ZSNULXPDQVLDNK-UOPKXQBNSA-NBDBM50066459((S)-1-{(1S,2S)-1-Benzyl-3-[N''-((S)-2-ethoxycarbonylamino-3-methyl-butyryl)-N-(4-thiazol-5-yl-benzyl)-hydrazino]-2-hydroxy-propylcarbamoyl}-2,2-dimethyl-propyl)-carbamic acid methyl ester1-[4-(Thiazol-5-yl)-phenyl]-4(S)-hvdroxy-2-N-(N-ethoxycarbonyl-(L)-valyl)amino-5(S)-N-(N-methoxycarbonyl-(L)-tert-leucyl)amino-6-phenyl-2-azahexaneEthyl [(5S,8S,9S,14S)-8-benzyl-5-tert-butyl-9-hydroxy-15-methyl-3,6,13-trioxo-11-{[4-(1,3-thiazol-5-yl)phenyl]methyl}-2-oxa-4,7,11,12-tetraazahexadecan-14-yl]carbamatemethyl N-[(1S)-1-[[(1S,2S)-1-benzyl-3-[[[(2S)-2-(ethoxycarbonylamino)-3-methyl-butanoyl]amino]-[(4-thiazol-5-ylphenyl)methyl]amino]-2-hydroxy-propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
Database identifiers
- CAS
198903-91-2- PubChem CID
- 467951
- DTXSID
DTXSID50173652- ChEMBL
CHEMBL326941- Nikkaji
- J1.006.720K
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 19
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,080
Related reactions
1 records
Compound notes
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