2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C44H43BrFN5O7 — CID 11297444

IUPAC2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)ccc3Br)cc1F)n2C1CCCCC1
InChIInChI=1S/C44H43BrFN5O7/c45-35-11-6-26(43(55)50-16-14-30(52)15-17-50)18-28(35)24-58-32-9-10-33(36(46)22-32)41-48-38-19-25(7-13-40(38)51(41)29-4-2-1-3-5-29)42(54)49-39(44(56)57)20-27-23-47-37-12-8-31(53)21-34(27)37/h6-13,18-19,21-23,29-30,39,47,52-53H,1-5,14-17,20,24H2,(H,49,54)(H,56,57)
InChIKeyLZYQHWMALBKICL-UHFFFAOYSA-N
MW852.76 g/mol
LogP7.90
Rot. Bonds11

About 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 11297444) has the molecular formula C44H43BrFN5O7 and a molecular weight of 852.76 g/mol. Its IUPAC name is 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID11297444
Molecular FormulaC44H43BrFN5O7
Molecular Weight852.76 g/mol
Exact Mass851.23
IUPAC Name2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)ccc3Br)cc1F)n2C1CCCCC1
InChIInChI=1S/C44H43BrFN5O7/c45-35-11-6-26(43(55)50-16-14-30(52)15-17-50)18-28(35)24-58-32-9-10-33(36(46)22-32)41-48-38-19-25(7-13-40(38)51(41)29-4-2-1-3-5-29)42(54)49-39(44(56)57)20-27-23-47-37-12-8-31(53)21-34(27)37/h6-13,18-19,21-23,29-30,39,47,52-53H,1-5,14-17,20,24H2,(H,49,54)(H,56,57)
InChIKeyLZYQHWMALBKICL-UHFFFAOYSA-N
XLogP7.90
TPSA170.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.76
LogP ≤ 57.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-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 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 11297444) is 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)ccc3Br)cc1F)n2C1CCCCC1.
What is the InChIKey of 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is LZYQHWMALBKICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43BrFN5O7/c45-35-11-6-26(43(55)50-16-14-30(52)15-17-50)18-28(35)24-58-32-9-10-33(36(46)22-32)41-48-38-19-25(7-13-40(38)51(41)29-4-2-1-3-5-29)42(54)49-39(44(56)57)20-27-23-47-37-12-8-31(53)21-34(27)37/h6-13,18-19,21-23,29-30,39,47,52-53H,1-5,14-17,20,24H2,(H,49,54)(H,56,57).
What are the key properties of 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 852.76 g/mol, XLogP of 7.90, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11297444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).