N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide

C32H33N5O — CID 139536092

IUPACN-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1[C@H](CNC(=O)c1cccc(C)n1)Cc1ccc(C)cc1
InChIInChI=1S/C32H33N5O/c1-22-11-15-25(16-12-22)19-27(20-34-31(38)28-8-6-7-24(3)35-28)37-30-10-5-4-9-29(30)36(32(37)33)21-26-17-13-23(2)14-18-26/h4-18,27,33H,19-21H2,1-3H3,(H,34,38)/b33-32-/t27-/m0/s1
InChIKeyLUOWHSAKUFVMCX-DYPMWWDKSA-N
MW503.65 g/mol
LogP5.50
Rot. Bonds8

About N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide

N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide (PubChem CID 139536092) has the molecular formula C32H33N5O and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide
PubChem CID139536092
Molecular FormulaC32H33N5O
Molecular Weight503.65 g/mol
Exact Mass503.27
IUPAC NameN-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1[C@H](CNC(=O)c1cccc(C)n1)Cc1ccc(C)cc1
InChIInChI=1S/C32H33N5O/c1-22-11-15-25(16-12-22)19-27(20-34-31(38)28-8-6-7-24(3)35-28)37-30-10-5-4-9-29(30)36(32(37)33)21-26-17-13-23(2)14-18-26/h4-18,27,33H,19-21H2,1-3H3,(H,34,38)/b33-32-/t27-/m0/s1
InChIKeyLUOWHSAKUFVMCX-DYPMWWDKSA-N
XLogP5.50
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide (CID 139536092) is N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide is [H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1[C@H](CNC(=O)c1cccc(C)n1)Cc1ccc(C)cc1.
What is the InChIKey of N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide?
The InChIKey is LUOWHSAKUFVMCX-DYPMWWDKSA-N. The full InChI is InChI=1S/C32H33N5O/c1-22-11-15-25(16-12-22)19-27(20-34-31(38)28-8-6-7-24(3)35-28)37-30-10-5-4-9-29(30)36(32(37)33)21-26-17-13-23(2)14-18-26/h4-18,27,33H,19-21H2,1-3H3,(H,34,38)/b33-32-/t27-/m0/s1.
What are the key properties of N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide?
N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 139536092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).