2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid

C30H25N3O4 — CID 154603336

IUPAC2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
SMILESCOC[C@@H](NC(=O)c1ccc(-c2ccccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C30H25N3O4/c1-37-18-27(19-9-3-2-4-10-19)33-29(34)20-15-16-22(24(17-20)30(35)36)21-11-5-6-12-23(21)28-31-25-13-7-8-14-26(25)32-28/h2-17,27H,18H2,1H3,(H,31,32)(H,33,34)(H,35,36)/t27-/m1/s1
InChIKeyKAUOMIYPZAZUCY-HHHXNRCGSA-N
MW491.55 g/mol
LogP5.71
Rot. Bonds8

About 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid

2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid (PubChem CID 154603336) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
PubChem CID154603336
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Name2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
SMILESCOC[C@@H](NC(=O)c1ccc(-c2ccccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C30H25N3O4/c1-37-18-27(19-9-3-2-4-10-19)33-29(34)20-15-16-22(24(17-20)30(35)36)21-11-5-6-12-23(21)28-31-25-13-7-8-14-26(25)32-28/h2-17,27H,18H2,1H3,(H,31,32)(H,33,34)(H,35,36)/t27-/m1/s1
InChIKeyKAUOMIYPZAZUCY-HHHXNRCGSA-N
XLogP5.71
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]benzoic acid
CID 154995969
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3,3-dimethyl-1-phenylbutyl)carbamoyl]benzoic acid
CID 154996077
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(1R)-3-hydroxy-3-methyl-1-phenylbutyl]carbamoyl]benzoic acid
CID 154995881
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid
CID 142531751
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide
CID 154995998
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide
CID 154603369
2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004162
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid
CID 160755876
2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 158678688
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid
CID 155004136
2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
CID 155004021

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid (CID 154603336) is 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid is COC[C@@H](NC(=O)c1ccc(-c2ccccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid?
The InChIKey is KAUOMIYPZAZUCY-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H25N3O4/c1-37-18-27(19-9-3-2-4-10-19)33-29(34)20-15-16-22(24(17-20)30(35)36)21-11-5-6-12-23(21)28-31-25-13-7-8-14-26(25)32-28/h2-17,27H,18H2,1H3,(H,31,32)(H,33,34)(H,35,36)/t27-/m1/s1.
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid?
2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid has a molecular weight of 491.55 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 154603336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).