2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid

C43H30N6O6 — CID 10305749

IUPAC2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(-c2nc3ccc(Cc4ccc5nc(-c6ccc(NC(=O)c7ccccc7C(=O)O)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C43H30N6O6/c50-40(30-5-1-3-7-32(30)42(52)53)44-28-15-11-26(12-16-28)38-46-34-19-9-24(22-36(34)48-38)21-25-10-20-35-37(23-25)49-39(47-35)27-13-17-29(18-14-27)45-41(51)31-6-2-4-8-33(31)43(54)55/h1-20,22-23H,21H2,(H,44,50)(H,45,51)(H,46,48)(H,47,49)(H,52,53)(H,54,55)
InChIKeyPCMPVDGDKVHOLU-UHFFFAOYSA-N
MW726.75 g/mol
LogP8.27
Rot. Bonds10

About 2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid

2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid (PubChem CID 10305749) has the molecular formula C43H30N6O6 and a molecular weight of 726.75 g/mol. Its IUPAC name is 2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid
PubChem CID10305749
Molecular FormulaC43H30N6O6
Molecular Weight726.75 g/mol
Exact Mass726.22
IUPAC Name2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(-c2nc3ccc(Cc4ccc5nc(-c6ccc(NC(=O)c7ccccc7C(=O)O)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C43H30N6O6/c50-40(30-5-1-3-7-32(30)42(52)53)44-28-15-11-26(12-16-28)38-46-34-19-9-24(22-36(34)48-38)21-25-10-20-35-37(23-25)49-39(47-35)27-13-17-29(18-14-27)45-41(51)31-6-2-4-8-33(31)43(54)55/h1-20,22-23H,21H2,(H,44,50)(H,45,51)(H,46,48)(H,47,49)(H,52,53)(H,54,55)
InChIKeyPCMPVDGDKVHOLU-UHFFFAOYSA-N
XLogP8.27
TPSA190.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.75
LogP ≤ 58.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

4-[(2-phenylacetyl)amino]-N-[4-[6-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 2832124
N-[2-(4-benzylphenyl)-3H-benzimidazol-5-yl]-4-(dimethylamino)benzamide
CID 67686397
2-phenyl-N-[2-[4-[6-[(2-phenylacetyl)amino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]acetamide
CID 3106744
N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]-3,5-dichlorobenzamide
CID 20694943
N-(2-pyridin-4-yl-3H-benzimidazol-5-yl)benzamide
CID 53371216
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 2479214
2-nitro-N-[4-[5-[2-[4-[(2-nitrobenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 135928290
2-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]benzoic acid
CID 90451425
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-phenylquinoline-4-carboxamide
CID 4622832
N-[4-(6-benzoyl-1H-benzimidazol-2-yl)phenyl]-4-(propanoylamino)benzamide
CID 17372812
N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]-2-chloro-4-methylbenzamide
CID 20695031
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 40617579

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid (CID 10305749) is 2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1ccc(-c2nc3ccc(Cc4ccc5nc(-c6ccc(NC(=O)c7ccccc7C(=O)O)cc6)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of 2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid?
The InChIKey is PCMPVDGDKVHOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N6O6/c50-40(30-5-1-3-7-32(30)42(52)53)44-28-15-11-26(12-16-28)38-46-34-19-9-24(22-36(34)48-38)21-25-10-20-35-37(23-25)49-39(47-35)27-13-17-29(18-14-27)45-41(51)31-6-2-4-8-33(31)43(54)55/h1-20,22-23H,21H2,(H,44,50)(H,45,51)(H,46,48)(H,47,49)(H,52,53)(H,54,55).
What are the key properties of 2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid?
2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid has a molecular weight of 726.75 g/mol, XLogP of 8.27, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10305749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).