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

C45H39ClFN5O6 — CID 11787652

IUPAC2-[[2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)NC(Cc5c[nH]c6ccc(O)cc56)C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C45H39ClFN5O6/c46-30-10-6-25(7-11-30)34-14-8-26(42(48)54)18-29(34)24-58-33-13-15-35(37(47)22-33)43-50-39-19-27(9-17-41(39)52(43)31-4-2-1-3-5-31)44(55)51-40(45(56)57)20-28-23-49-38-16-12-32(53)21-36(28)38/h6-19,21-23,31,40,49,53H,1-5,20,24H2,(H2,48,54)(H,51,55)(H,56,57)
InChIKeyKIMBNJGYUGGODA-UHFFFAOYSA-N
MW800.29 g/mol
LogP8.96
Rot. Bonds12

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

2-[[2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 11787652) has the molecular formula C45H39ClFN5O6 and a molecular weight of 800.29 g/mol. Its IUPAC name is 2-[[2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID11787652
Molecular FormulaC45H39ClFN5O6
Molecular Weight800.29 g/mol
Exact Mass799.26
IUPAC Name2-[[2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)NC(Cc5c[nH]c6ccc(O)cc56)C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C45H39ClFN5O6/c46-30-10-6-25(7-11-30)34-14-8-26(42(48)54)18-29(34)24-58-33-13-15-35(37(47)22-33)43-50-39-19-27(9-17-41(39)52(43)31-4-2-1-3-5-31)44(55)51-40(45(56)57)20-28-23-49-38-16-12-32(53)21-36(28)38/h6-19,21-23,31,40,49,53H,1-5,20,24H2,(H2,48,54)(H,51,55)(H,56,57)
InChIKeyKIMBNJGYUGGODA-UHFFFAOYSA-N
XLogP8.96
TPSA172.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.29
LogP ≤ 58.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[5-carbamoyl-2-(4-chlorophenyl)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-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 11787652) is 2-[[2-[4-[[5-carbamoyl-2-(4-chlorophenyl)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-[[5-carbamoyl-2-(4-chlorophenyl)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-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)NC(Cc5c[nH]c6ccc(O)cc56)C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 2-[[2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is KIMBNJGYUGGODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39ClFN5O6/c46-30-10-6-25(7-11-30)34-14-8-26(42(48)54)18-29(34)24-58-33-13-15-35(37(47)22-33)43-50-39-19-27(9-17-41(39)52(43)31-4-2-1-3-5-31)44(55)51-40(45(56)57)20-28-23-49-38-16-12-32(53)21-36(28)38/h6-19,21-23,31,40,49,53H,1-5,20,24H2,(H2,48,54)(H,51,55)(H,56,57).
What are the key properties of 2-[[2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
2-[[2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 800.29 g/mol, XLogP of 8.96, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11787652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).