[4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C39H44N4O8S2 — CID 67469382

About [4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 67469382) has the molecular formula C39H44N4O8S2 and a molecular weight of 760.94 g/mol. Its IUPAC name is [4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 67469382
• Molecular Formula: C39H44N4O8S2
• Molecular Weight: 760.94 g/mol
• Exact Mass: 760.26
• IUPAC Name: [4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: COc1cc(NC(=O)CCN(C)C2CCC(OC(=O)C(O)(c3cccs3)c3cccs3)CC2)ccc1CNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C39H44N4O8S2/c1-43(26-9-11-27(12-10-26)51-38(48)39(49,33-5-3-19-52-33)34-6-4-20-53-34)18-17-36(47)41-25-8-7-24(32(21-25)50-2)22-40-23-31(45)28-13-15-30(44)37-29(28)14-16-35(46)42-37/h3-8,13-16,19-21,26-27,31,40,44-45,49H,9-12,17-18,22-23H2,1-2H3,(H,41,47)(H,42,46)/t26?,27?,31-/m1/s1
• InChIKey: RZALYJRQUUJPOL-ZGPWAXATSA-N
• XLogP: 5.24
• TPSA: 173.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	760.94
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 67469382) is [4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is COc1cc(NC(=O)CCN(C)C2CCC(OC(=O)C(O)(c3cccs3)c3cccs3)CC2)ccc1CNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is RZALYJRQUUJPOL-ZGPWAXATSA-N. The full InChI is InChI=1S/C39H44N4O8S2/c1-43(26-9-11-27(12-10-26)51-38(48)39(49,33-5-3-19-52-33)34-6-4-20-53-34)18-17-36(47)41-25-8-7-24(32(21-25)50-2)22-40-23-31(45)28-13-15-30(44)37-29(28)14-16-35(46)42-37/h3-8,13-16,19-21,26-27,31,40,44-45,49H,9-12,17-18,22-23H2,1-2H3,(H,41,47)(H,42,46)/t26?,27?,31-/m1/s1.

What are the key properties of [4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 760.94 g/mol, XLogP of 5.24, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 67469382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).