methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate

C31H24N4O6 — CID 1144077

IUPACmethyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)c5ccc(C(=O)OC)cc5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C31H24N4O6/c1-40-30(38)21-7-3-19(4-8-21)28(36)32-23-13-11-18(12-14-23)27-34-25-16-15-24(17-26(25)35-27)33-29(37)20-5-9-22(10-6-20)31(39)41-2/h3-17H,1-2H3,(H,32,36)(H,33,37)(H,34,35)
InChIKeyIJMUYUNUHDXMBU-UHFFFAOYSA-N
MW548.56 g/mol
LogP5.31
Rot. Bonds7

About methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate

methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate (PubChem CID 1144077) has the molecular formula C31H24N4O6 and a molecular weight of 548.56 g/mol. Its IUPAC name is methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
PubChem CID1144077
Molecular FormulaC31H24N4O6
Molecular Weight548.56 g/mol
Exact Mass548.17
IUPAC Namemethyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)c5ccc(C(=O)OC)cc5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C31H24N4O6/c1-40-30(38)21-7-3-19(4-8-21)28(36)32-23-13-11-18(12-14-23)27-34-25-16-15-24(17-26(25)35-27)33-29(37)20-5-9-22(10-6-20)31(39)41-2/h3-17H,1-2H3,(H,32,36)(H,33,37)(H,34,35)
InChIKeyIJMUYUNUHDXMBU-UHFFFAOYSA-N
XLogP5.31
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
CID 3568302
methyl N-[4-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]carbamoyl]phenyl]carbamate
CID 155944894
methyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate
CID 3153966
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 40617579
3,4-dichloro-N-[4-[6-[(3,4-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 10166808
4-chloro-N-[2-[4-(methylamino)phenyl]-3H-benzimidazol-5-yl]benzamide
CID 142812719
N-[4-[6-(1,2,2-tricyanoethenylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 168608096
4-methoxy-N-[4-[6-(pentanoylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 20694879
4-(dipropylamino)-N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 139827123
N-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 67112793
ethane;3-methyl-N-[4-[6-[(3-methylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 142812938
N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686135

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate (CID 1144077) is methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)c5ccc(C(=O)OC)cc5)cc4[nH]3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate?
The InChIKey is IJMUYUNUHDXMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O6/c1-40-30(38)21-7-3-19(4-8-21)28(36)32-23-13-11-18(12-14-23)27-34-25-16-15-24(17-26(25)35-27)33-29(37)20-5-9-22(10-6-20)31(39)41-2/h3-17H,1-2H3,(H,32,36)(H,33,37)(H,34,35).
What are the key properties of methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate?
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate has a molecular weight of 548.56 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 1144077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).