5-(3(R)-(((2(S)-cis-Isopropyl-1,1-dioxotetrahydrothienyl-3(S)-oxy)carbonyl)amino)-4-(phenylthio)-2(R)-hydroxybutyl)-N-(1,1-dimethylethyl)octahydrothieno(3,2-c)pyridine-6(R)-carboxamide

Substructure search Find similar structures

Basic information

CAS: 174173-76-3
Standard SMILES: CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: ZYXJGWBYPOHODT-KWCHKHDGSA-N
Molecular formula: C30H47N3O6S3
Average molar mass: 641.9 g/mol
Monoisotopic mass: 641.26269975

Names & identifiers

Preferred name: 5-(3(R)-(((2(S)-cis-Isopropyl-1,1-dioxotetrahydrothienyl-3(S)-oxy)carbonyl)amino)-4-(phenylthio)-2(R)-hydroxybutyl)-N-(1,1-dimethylethyl)octahydrothieno(3,2-c)pyridine-6(R)-carboxamide
IUPAC: [(2S,3S)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2R,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-phenylsulfanylbutan-2-yl]carbamate

Names & synonyms

174173-76-3CHEMBL3167175-(3(R)-(((2(S)-cis-Isopropyl-1,1-dioxotetrahydrothienyl-3(S)-oxy)carbonyl)amino)-4-(phenylthio)-2(R)-hydroxybutyl)-N-(1,1-dimethylethyl)octahydrothieno(3,2-c)pyridine-6(R)-carboxamide5-[3(R)-[[(2(S)-cis-Isopropyl-1,1-dioxotetrahydrothienyl-3(S)-oxy)carbonyl]amino]-4-(phenylthio)-2(R)-hydroxybutyl]-N-(1,1-dimethylethyl)octahydrothieno[3,2-c]pyridine-6(R)-carboxamideDTXSID50169777BDBM50285982(2S,3S)-1,1-Dioxo-2-(propan-2-yl)-1lambda~6~-thiolan-3-yl [(2R,3R)-4-[(3aR,6S,7aS)-6-(tert-butylcarbamoyl)hexahydrothieno[3,2-c]pyridin-5(4H)-yl]-3-hydroxy-1-(phenylsulfanyl)butan-2-yl]carbamate[(1R,2R)-3-((3aR,6S,7aS)-6-tert-Butylcarbamoyl-hexahydro-thieno[3,2-c]pyridin-5-yl)-2-hydroxy-1-phenylsulfanylmethyl-propyl]-carbamic acid (2S,3S)-2-isopropyl-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl ester[(2S,3S)-2-isopropyl-1,1-dioxo-thiolan-3-yl] N-[(1R,2R)-3-[(3aR,6S,7aS)-6-(tert-butylcarbamoyl)-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridin-5-yl]-2-hydroxy-1-(phenylsulfanylmethyl)propyl]carbamate

Database identifiers

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 184 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 9
Rotatable bonds: 12
Heavy atoms: 42
Formal charge: 0
Complexity: 1,020

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…