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Basic information
- CAS
198903-87-6- Standard SMILES
COC(=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
CRANYLJCHUZXPB-ZSEJKAPFSA-N- Molecular formula
- C35H48N6O7S
- Average molar mass
- 696.9 g/mol
- Monoisotopic mass
- 696.33051906
Names & identifiers
- Preferred name
- 2,5,6,10,13-Pentaazatetradecanedioic acid, 12-(1,1-dimethylethyl)-8-hydroxy-3-(1-methylethyl)-4,11-dioxo-9-(phenylmethyl)-6-((4-(5-thiazolyl)phenyl)methyl)-, dimethyl ester, (3S,8S,9S,12S)-
- IUPAC
- methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[[4-(1,3-thiazol-5-yl)phenyl]methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Names & synonyms
198903-87-6CHEMBL3265132,5,6,10,13-Pentaazatetradecanedioic acid, 12-(1,1-dimethylethyl)-8-hydroxy-3-(1-methylethyl)-4,11-dioxo-9-(phenylmethyl)-6-((4-(5-thiazolyl)phenyl)methyl)-, dimethyl ester, (3S,8S,9S,12S)-2,5,6,10,13-Pentaazatetradecanedioic acid, 12-(1,1-dimethylethyl)-8-hydroxy-3-(1-methylethyl)-4,11-dioxo-9-(phenylmethyl)-6-[[4-(5-thiazolyl)phenyl]methyl]-, dimethyl ester, (3S,8S,9S,12S)-SCHEMBL6169DTXSID20173649CRANYLJCHUZXPB-ZSEJKAPFSA-NBDBM50066474((S)-1-{(1S,2S)-1-Benzyl-2-hydroxy-3-[N''-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-N-(4-thiazol-5-yl-benzyl)-hydrazino]-propylcarbamoyl}-2,2-dimethyl-propyl)-carbamic acid methyl ester1-[4-(Thiazol-5-yl)-phenyl]-4(S)-hydroxy-2-N-(N-methoxycarbonyl-(L)-valyl)amino-5(S)-N-(N-methoxycarbonyl-(L)-tert-leucyl)amino-6-phenyl-2-azahexaneMethyl [(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-2-hydroxy-3-[[[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]amino]-[(4-thiazol-5-ylphenyl)methyl]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
Database identifiers
- CAS
198903-87-6- PubChem CID
- 467952
- DTXSID
DTXSID20173649- ChEMBL
CHEMBL326513- Nikkaji
- J1.006.718I
Properties
Computed structural propertiesFilling in
- XLogP
- 5.3
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 18
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,060
Related reactions
1 records
Compound notes
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