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

C44H44FN5O7 — CID 11239701

IUPAC(2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(C(=O)N4CCC(O)CC4)c3)cc1F)n2C1CCCCC1
InChIInChI=1S/C44H44FN5O7/c45-36-23-33(57-25-26-5-4-6-28(19-26)43(54)49-17-15-31(51)16-18-49)11-12-34(36)41-47-38-20-27(9-14-40(38)50(41)30-7-2-1-3-8-30)42(53)48-39(44(55)56)21-29-24-46-37-13-10-32(52)22-35(29)37/h4-6,9-14,19-20,22-24,30-31,39,46,51-52H,1-3,7-8,15-18,21,25H2,(H,48,53)(H,55,56)/t39-/m0/s1
InChIKeyOWSVDCJJIFWESK-KDXMTYKHSA-N
MW773.86 g/mol
LogP7.14
Rot. Bonds11

About (2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-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-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 11239701) has the molecular formula C44H44FN5O7 and a molecular weight of 773.86 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-(5-hydroxy-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-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID11239701
Molecular FormulaC44H44FN5O7
Molecular Weight773.86 g/mol
Exact Mass773.32
IUPAC Name(2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(C(=O)N4CCC(O)CC4)c3)cc1F)n2C1CCCCC1
InChIInChI=1S/C44H44FN5O7/c45-36-23-33(57-25-26-5-4-6-28(19-26)43(54)49-17-15-31(51)16-18-49)11-12-34(36)41-47-38-20-27(9-14-40(38)50(41)30-7-2-1-3-8-30)42(53)48-39(44(55)56)21-29-24-46-37-13-10-32(52)22-35(29)37/h4-6,9-14,19-20,22-24,30-31,39,46,51-52H,1-3,7-8,15-18,21,25H2,(H,48,53)(H,55,56)/t39-/m0/s1
InChIKeyOWSVDCJJIFWESK-KDXMTYKHSA-N
XLogP7.14
TPSA170.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.86
LogP ≤ 57.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-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-(5-hydroxy-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-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 11239701) is (2S)-2-[[1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-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-(5-hydroxy-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-(5-hydroxy-1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)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-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is OWSVDCJJIFWESK-KDXMTYKHSA-N. The full InChI is InChI=1S/C44H44FN5O7/c45-36-23-33(57-25-26-5-4-6-28(19-26)43(54)49-17-15-31(51)16-18-49)11-12-34(36)41-47-38-20-27(9-14-40(38)50(41)30-7-2-1-3-8-30)42(53)48-39(44(55)56)21-29-24-46-37-13-10-32(52)22-35(29)37/h4-6,9-14,19-20,22-24,30-31,39,46,51-52H,1-3,7-8,15-18,21,25H2,(H,48,53)(H,55,56)/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-(5-hydroxy-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-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 773.86 g/mol, XLogP of 7.14, 11 rotatable bonds, 5 hydrogen bond donors, and 8 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-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11239701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).