(2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C44H44FN5O6 — CID 59016326

IUPAC(2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(C(=O)N4CCC(O)CC4)c3)cc1F)n2C1CCCCC1
InChIInChI=1S/C44H44FN5O6/c45-36-24-33(56-26-27-7-6-8-29(21-27)43(53)49-19-17-32(51)18-20-49)14-15-35(36)41-47-38-22-28(13-16-40(38)50(41)31-9-2-1-3-10-31)42(52)48-39(44(54)55)23-30-25-46-37-12-5-4-11-34(30)37/h4-8,11-16,21-22,24-25,31-32,39,46,51H,1-3,9-10,17-20,23,26H2,(H,48,52)(H,54,55)/t39-/m0/s1
InChIKeyZOLUEJRDOCTUJC-KDXMTYKHSA-N
MW757.86 g/mol
LogP7.43
Rot. Bonds11

About (2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 59016326) has the molecular formula C44H44FN5O6 and a molecular weight of 757.86 g/mol. Its IUPAC name is (2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID59016326
Molecular FormulaC44H44FN5O6
Molecular Weight757.86 g/mol
Exact Mass757.33
IUPAC Name(2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(C(=O)N4CCC(O)CC4)c3)cc1F)n2C1CCCCC1
InChIInChI=1S/C44H44FN5O6/c45-36-24-33(56-26-27-7-6-8-29(21-27)43(53)49-19-17-32(51)18-20-49)14-15-35(36)41-47-38-22-28(13-16-40(38)50(41)31-9-2-1-3-10-31)42(52)48-39(44(54)55)23-30-25-46-37-12-5-4-11-34(30)37/h4-8,11-16,21-22,24-25,31-32,39,46,51H,1-3,9-10,17-20,23,26H2,(H,48,52)(H,54,55)/t39-/m0/s1
InChIKeyZOLUEJRDOCTUJC-KDXMTYKHSA-N
XLogP7.43
TPSA149.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.86
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 59016326) is (2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(C(=O)N4CCC(O)CC4)c3)cc1F)n2C1CCCCC1.
What is the InChIKey of (2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is ZOLUEJRDOCTUJC-KDXMTYKHSA-N. The full InChI is InChI=1S/C44H44FN5O6/c45-36-24-33(56-26-27-7-6-8-29(21-27)43(53)49-19-17-32(51)18-20-49)14-15-35(36)41-47-38-22-28(13-16-40(38)50(41)31-9-2-1-3-10-31)42(52)48-39(44(54)55)23-30-25-46-37-12-5-4-11-34(30)37/h4-8,11-16,21-22,24-25,31-32,39,46,51H,1-3,9-10,17-20,23,26H2,(H,48,52)(H,54,55)/t39-/m0/s1.
What are the key properties of (2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 757.86 g/mol, XLogP of 7.43, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 59016326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).