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;hydrochloride

C44H45ClFN5O7 — CID 69297901

IUPAC2-[[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;hydrochloride
SMILESCl.O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(C(=O)N4CCC(O)CC4)c3)cc1F)n2C1CCCCC1
InChIInChI=1S/C44H44FN5O7.ClH/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);1H
InChIKeyIYALFCBSTLGWBU-UHFFFAOYSA-N
MW810.32 g/mol
LogP7.56
Rot. Bonds11

About 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;hydrochloride

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;hydrochloride (PubChem CID 69297901) has the molecular formula C44H45ClFN5O7 and a molecular weight of 810.32 g/mol. Its IUPAC name is 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;hydrochloride.

Molecular Properties

Compound Name2-[[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;hydrochloride
PubChem CID69297901
Molecular FormulaC44H45ClFN5O7
Molecular Weight810.32 g/mol
Exact Mass809.30
IUPAC Name2-[[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;hydrochloride
SMILESCl.O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(C(=O)N4CCC(O)CC4)c3)cc1F)n2C1CCCCC1
InChIInChI=1S/C44H44FN5O7.ClH/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);1H
InChIKeyIYALFCBSTLGWBU-UHFFFAOYSA-N
XLogP7.56
TPSA170.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.32
LogP ≤ 57.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;hydrochloride?
The IUPAC name of 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;hydrochloride (CID 69297901) is 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;hydrochloride.
What is the SMILES notation for 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;hydrochloride?
The canonical SMILES for 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;hydrochloride is Cl.O=C(NC(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 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;hydrochloride?
The InChIKey is IYALFCBSTLGWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44FN5O7.ClH/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);1H.
What are the key properties of 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;hydrochloride?
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;hydrochloride has a molecular weight of 810.32 g/mol, XLogP of 7.56, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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;hydrochloride is sourced from PubChem (CID 69297901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).