5-(3(R)-(((2(R)-cis-Isopropyl-tetrahydrothienyl-3(R)-oxy)carbonyl)amino)-4-phenyl-2(R)-hydroxybutyl)-N-(1,1-dimethylethyl)octahydrothieno(3,2-c)pyridine-6(R)-carboxamide
Basic information
- CAS
174173-73-0- Standard SMILES
CC(C)[C@H]1SCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C- InChIKey
QLFYYBGXVAYDRB-GSYGMJNASA-N- Molecular formula
- C30H47N3O4S2
- Average molar mass
- 577.8 g/mol
- Monoisotopic mass
- 577.30079934
Names & identifiers
- Preferred name
- 5-(3(R)-(((2(R)-cis-Isopropyl-tetrahydrothienyl-3(R)-oxy)carbonyl)amino)-4-phenyl-2(R)-hydroxybutyl)-N-(1,1-dimethylethyl)octahydrothieno(3,2-c)pyridine-6(R)-carboxamide
- IUPAC
- [(2R,3R)-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(3aR,6S,7aS)-6-(tert-butylcarbamoyl)-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridin-5-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Names & synonyms
CHEMBL95546174173-73-05-(3(R)-(((2(R)-cis-Isopropyl-tetrahydrothienyl-3(R)-oxy)carbonyl)amino)-4-phenyl-2(R)-hydroxybutyl)-N-(1,1-dimethylethyl)octahydrothieno(3,2-c)pyridine-6(R)-carboxamide5-[3(R)-[[(2(R)-cis-Isopropyl-tetrahydrothienyl-3(R)-oxy)carbonyl]amino]-4-phenyl-2(R)-hydroxybutyl]-N-(1,1-dimethylethyl)octahydrothieno[3,2-c]pyridine-6(R)-carboxamideBDBM50285971[(1S,2R)-1-Benzyl-3-((3aR,6S,7aS)-6-tert-butylcarbamoyl-hexahydro-thieno[3,2-c]pyridin-5-yl)-2-hydroxy-propyl]-carbamic acid (2R,3R)-2-isopropyl-tetrahydro-thiophen-3-yl ester[(2R,3R)-2-isopropyltetrahydrothiophen-3-yl] N-[(1S,2R)-3-[(3aR,6S,7aS)-6-(tert-butylcarbamoyl)-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridin-5-yl]-1-benzyl-2-hydroxy-propyl]carbamate
Database identifiers
- CAS
174173-73-0- PubChem CID
- 461641
- ChEMBL
CHEMBL95546
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 817
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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