2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide

C33H36N6O2 — CID 71169884

IUPAC2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(-c2ccc(NC(=O)c3ccccc3)cc2)nc2cc(C(=O)NC3C4CC5C[C@@H](N)C[C@@]3(N)CC5C4)ccc21
InChIInChI=1S/C33H36N6O2/c1-39-28-12-9-21(32(41)38-29-23-13-22-15-25(34)18-33(29,35)17-24(22)14-23)16-27(28)37-30(39)19-7-10-26(11-8-19)36-31(40)20-5-3-2-4-6-20/h2-12,16,22-25,29H,13-15,17-18,34-35H2,1H3,(H,36,40)(H,38,41)/t22?,23?,24?,25-,29?,33+/m1/s1
InChIKeyKFLWBOLHQLRCJO-SYHPTLPPSA-N
MW548.69 g/mol
LogP4.46
Rot. Bonds5

About 2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide

2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 71169884) has the molecular formula C33H36N6O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide
PubChem CID71169884
Molecular FormulaC33H36N6O2
Molecular Weight548.69 g/mol
Exact Mass548.29
IUPAC Name2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(-c2ccc(NC(=O)c3ccccc3)cc2)nc2cc(C(=O)NC3C4CC5C[C@@H](N)C[C@@]3(N)CC5C4)ccc21
InChIInChI=1S/C33H36N6O2/c1-39-28-12-9-21(32(41)38-29-23-13-22-15-25(34)18-33(29,35)17-24(22)14-23)16-27(28)37-30(39)19-7-10-26(11-8-19)36-31(40)20-5-3-2-4-6-20/h2-12,16,22-25,29H,13-15,17-18,34-35H2,1H3,(H,36,40)(H,38,41)/t22?,23?,24?,25-,29?,33+/m1/s1
InChIKeyKFLWBOLHQLRCJO-SYHPTLPPSA-N
XLogP4.46
TPSA128.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(5-benzamido-1-methylbenzimidazol-2-yl)phenyl]benzamide;2-fluoroprop-1-ene;2-methylbut-2-ene
CID 142812885
1-cyclopentyl-2-[4-[(4-methylphenyl)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515819
4-amino-N-[4-[5-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-yl]phenyl]benzamide
CID 58408621
1,2-dimethyl-N-phenylbenzimidazole-5-carboxamide
CID 110765831
N-[3-(cyclopropylcarbamoyl)phenyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 71881118
1-cyclopentyl-2-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515751
3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921131
N-(1,2-dimethylbenzimidazol-5-yl)-4-methylbenzamide
CID 711844
2-(4-bromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 63893020
N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]-4-methylbenzamide
CID 91378305
3-amino-N-[4-(1-methylbenzimidazol-2-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119822799
N-[4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]phenyl]benzamide
CID 46633272

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide (CID 71169884) is 2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide is Cn1c(-c2ccc(NC(=O)c3ccccc3)cc2)nc2cc(C(=O)NC3C4CC5C[C@@H](N)C[C@@]3(N)CC5C4)ccc21.
What is the InChIKey of 2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is KFLWBOLHQLRCJO-SYHPTLPPSA-N. The full InChI is InChI=1S/C33H36N6O2/c1-39-28-12-9-21(32(41)38-29-23-13-22-15-25(34)18-33(29,35)17-24(22)14-23)16-27(28)37-30(39)19-7-10-26(11-8-19)36-31(40)20-5-3-2-4-6-20/h2-12,16,22-25,29H,13-15,17-18,34-35H2,1H3,(H,36,40)(H,38,41)/t22?,23?,24?,25-,29?,33+/m1/s1.
What are the key properties of 2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide?
2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 548.69 g/mol, XLogP of 4.46, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzamidophenyl)-N-[(5R,7S)-5,7-diamino-11-tricyclo[5.3.1.03,9]undecanyl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 71169884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).