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

C39H43N5O7S2 — CID 71558416

IUPAC[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCCn1c(=O)[nH]c2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc21)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C39H43N5O7S2/c1-43(25-8-10-26(11-9-25)51-37(48)39(50,33-5-2-19-52-33)34-6-3-20-53-34)17-4-18-44-30-14-7-24(21-29(30)41-38(44)49)22-40-23-32(46)27-12-15-31(45)36-28(27)13-16-35(47)42-36/h2-3,5-7,12-16,19-21,25-26,32,40,45-46,50H,4,8-11,17-18,22-23H2,1H3,(H,41,49)(H,42,47)/t25?,26?,32-/m0/s1
InChIKeyLURMNNWUAQQCSQ-FFJARJNZSA-N
MW757.94 g/mol
LogP4.94
Rot. Bonds14

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

[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 71558416) has the molecular formula C39H43N5O7S2 and a molecular weight of 757.94 g/mol. Its IUPAC name is [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID71558416
Molecular FormulaC39H43N5O7S2
Molecular Weight757.94 g/mol
Exact Mass757.26
IUPAC Name[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCCn1c(=O)[nH]c2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc21)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C39H43N5O7S2/c1-43(25-8-10-26(11-9-25)51-37(48)39(50,33-5-2-19-52-33)34-6-3-20-53-34)17-4-18-44-30-14-7-24(21-29(30)41-38(44)49)22-40-23-32(46)27-12-15-31(45)36-28(27)13-16-35(47)42-36/h2-3,5-7,12-16,19-21,25-26,32,40,45-46,50H,4,8-11,17-18,22-23H2,1H3,(H,41,49)(H,42,47)/t25?,26?,32-/m0/s1
InChIKeyLURMNNWUAQQCSQ-FFJARJNZSA-N
XLogP4.94
TPSA172.91 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.94
LogP ≤ 54.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate with MolForge

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Related Compounds

[4-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 71558874
[4-[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 54590841
[4-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 54592029
[4-[2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 89438001
[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 169287596
[4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 67145246
[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
2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride
CID 71566055
[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate
CID 169287673
[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate
CID 169287581
2-hydroxy-2-[3-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid
CID 71566284
[4-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenoxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 158740713

Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 71558416) is [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(CCCn1c(=O)[nH]c2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc21)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1.
What is the InChIKey of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is LURMNNWUAQQCSQ-FFJARJNZSA-N. The full InChI is InChI=1S/C39H43N5O7S2/c1-43(25-8-10-26(11-9-25)51-37(48)39(50,33-5-2-19-52-33)34-6-3-20-53-34)17-4-18-44-30-14-7-24(21-29(30)41-38(44)49)22-40-23-32(46)27-12-15-31(45)36-28(27)13-16-35(47)42-36/h2-3,5-7,12-16,19-21,25-26,32,40,45-46,50H,4,8-11,17-18,22-23H2,1H3,(H,41,49)(H,42,47)/t25?,26?,32-/m0/s1.
What are the key properties of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 757.94 g/mol, XLogP of 4.94, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 71558416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).