N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide

C31H27N5O3 — CID 25190507

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccc(-c3ccccc3)c1)n2CCC(N)=O
InChIInChI=1S/C31H27N5O3/c1-35(30(39)22-11-6-3-7-12-22)25-15-16-27-26(20-25)33-31(36(27)18-17-28(32)37)34-29(38)24-14-8-13-23(19-24)21-9-4-2-5-10-21/h2-16,19-20H,17-18H2,1H3,(H2,32,37)(H,33,34,38)
InChIKeyUCVYWHCLSDDWHR-UHFFFAOYSA-N
MW517.59 g/mol
LogP5.11
Rot. Bonds8

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide (PubChem CID 25190507) has the molecular formula C31H27N5O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide
PubChem CID25190507
Molecular FormulaC31H27N5O3
Molecular Weight517.59 g/mol
Exact Mass517.21
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccc(-c3ccccc3)c1)n2CCC(N)=O
InChIInChI=1S/C31H27N5O3/c1-35(30(39)22-11-6-3-7-12-22)25-15-16-27-26(20-25)33-31(36(27)18-17-28(32)37)34-29(38)24-14-8-13-23(19-24)21-9-4-2-5-10-21/h2-16,19-20H,17-18H2,1H3,(H2,32,37)(H,33,34,38)
InChIKeyUCVYWHCLSDDWHR-UHFFFAOYSA-N
XLogP5.11
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide (CID 25190507) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccc(-c3ccccc3)c1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide?
The InChIKey is UCVYWHCLSDDWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O3/c1-35(30(39)22-11-6-3-7-12-22)25-15-16-27-26(20-25)33-31(36(27)18-17-28(32)37)34-29(38)24-14-8-13-23(19-24)21-9-4-2-5-10-21/h2-16,19-20H,17-18H2,1H3,(H2,32,37)(H,33,34,38).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide has a molecular weight of 517.59 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-phenylbenzamide is sourced from PubChem (CID 25190507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).