[4-[2-[[2-chloro-4-[[[(2S)-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

C39H43ClN4O9S2 — CID 90374997

About [4-[2-[[2-chloro-4-[[[(2S)-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

[4-[2-[[2-chloro-4-[[[(2S)-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 (PubChem CID 90374997) has the molecular formula C39H43ClN4O9S2 and a molecular weight of 811.38 g/mol. Its IUPAC name is [4-[2-[[2-chloro-4-[[[(2S)-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.

Molecular Properties

• Compound Name: [4-[2-[[2-chloro-4-[[[(2S)-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
• PubChem CID: 90374997
• Molecular Formula: C39H43ClN4O9S2
• Molecular Weight: 811.38 g/mol
• Exact Mass: 810.22
• IUPAC Name: [4-[2-[[2-chloro-4-[[[(2S)-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
• 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
• InChI: InChI=1S/C39H43ClN4O9S2/c1-44(24-7-9-25(10-8-24)53-37(48)39(50,33-5-3-17-54-33)34-6-4-18-55-34)15-16-52-38(49)42-29-20-32(51-2)23(19-28(29)40)21-41-22-31(46)26-11-13-30(45)36-27(26)12-14-35(47)43-36/h3-6,11-14,17-20,24-25,31,41,45-46,50H,7-10,15-16,21-22H2,1-2H3,(H,42,49)(H,43,47)/t24?,25?,31-/m1/s1
• InChIKey: SNXJYSXRLKUBSZ-KKMOIRBGSA-N
• XLogP: 6.11
• TPSA: 182.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	811.38
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-chloro-4-[[[(2S)-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?

The IUPAC name of [4-[2-[[2-chloro-4-[[[(2S)-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 (CID 90374997) is [4-[2-[[2-chloro-4-[[[(2S)-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.

What is the SMILES notation for [4-[2-[[2-chloro-4-[[[(2S)-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?

The canonical SMILES for [4-[2-[[2-chloro-4-[[[(2S)-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 is 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.

What is the InChIKey of [4-[2-[[2-chloro-4-[[[(2S)-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?

The InChIKey is SNXJYSXRLKUBSZ-KKMOIRBGSA-N. The full InChI is InChI=1S/C39H43ClN4O9S2/c1-44(24-7-9-25(10-8-24)53-37(48)39(50,33-5-3-17-54-33)34-6-4-18-55-34)15-16-52-38(49)42-29-20-32(51-2)23(19-28(29)40)21-41-22-31(46)26-11-13-30(45)36-27(26)12-14-35(47)43-36/h3-6,11-14,17-20,24-25,31,41,45-46,50H,7-10,15-16,21-22H2,1-2H3,(H,42,49)(H,43,47)/t24?,25?,31-/m1/s1.

What are the key properties of [4-[2-[[2-chloro-4-[[[(2S)-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?

[4-[2-[[2-chloro-4-[[[(2S)-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 has a molecular weight of 811.38 g/mol, XLogP of 6.11, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-chloro-4-[[[(2S)-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 is sourced from PubChem (CID 90374997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).