Hfu99sbd7V

HCID 54591014

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Basic information

CAS: 1347232-69-2
Standard SMILES: COc1cc(NC(=O)OCCN(C)C2CCC(OC(=O)C(O)(c3cccs3)c3cccs3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: SNXJYSXRLKUBSZ-DKVSQIIISA-N
Molecular formula: C39H43ClN4O9S2
Average molar mass: 811.4 g/mol
Monoisotopic mass: 810.215999

Overview

See also: Las-190792 (annotation moved to).

Names & identifiers

Preferred name: Hfu99sbd7V
IUPAC: [4-[2-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

Names & synonyms

Las190792HFU99SBD7VLAS-1907921347232-69-2UNII-HFU99SBD7V2-Thiopheneacetic acid, alpha-hydroxy-alpha-2-thienyl-, trans-4-((2-((((2-chloro-4-((((2R)-2-(1,2-dihydro-8-hydroxy-2-oxo-5-quinolinyl)-2-hydroxyethyl)amino)methyl)-5-methoxyphenyl)amino)carbonyl)oxy)ethyl)methylamino)cyclohexyl esterAzd 8999orb1982696CHEMBL3916700SCHEMBL14733947SCHEMBL18827756AZD 8999 [WHO-DD]

Show more names

SNXJYSXRLKUBSZ-WBXFWKJNSA-NLAS190792?DA-54799HY-148527CS-0634211[4-[2-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate2-THIOPHENEACETIC ACID, .ALPHA.-HYDROXY-.ALPHA.-2-THIENYL-, TRANS-4-((2-((((2-CHLORO-4-((((2R)-2-(1,2-DIHYDRO-8-HYDROXY-2-OXO-5-QUINOLINYL)-2-HYDROXYETHYL)AMINO)METHYL)-5-METHOXYPHENYL)AMINO)CARBONYL)OXY)ETHYL)METHYLAMINO)CYCLOHEXYL ESTERtrans-4-((2-(2-chloro-4-(((R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino)methyl)-5-methoxyphenylcarbamoyloxy)ethyl)-(methyl)amino)cyclohexyl 2-hydroxy-2,2-di(thiophen-2-yl)acetate

Database identifiers

CAS: 1347232-69-2

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 235 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 13
Rotatable bonds: 17
Heavy atoms: 55
Formal charge: 0
Complexity: 1,310

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