N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C41H38N6OS — CID 70032405

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)Cc4ccc5ccccc5c4)ccc3n2Cc2cccs2)cc1
InChIInChI=1S/C41H38N6OS/c42-24-29-7-9-30(10-8-29)25-46(26-31-13-15-32-4-1-2-5-34(32)22-31)41(48)35-18-19-38-37(23-35)45-39(47(38)27-36-6-3-21-49-36)20-14-28-11-16-33(17-12-28)40(43)44/h1-13,15-19,21-23H,14,20,24-27,42H2,(H3,43,44)
InChIKeyHLSYKJUVVBSICB-UHFFFAOYSA-N
MW662.86 g/mol
LogP7.67
Rot. Bonds12

About N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 70032405) has the molecular formula C41H38N6OS and a molecular weight of 662.86 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID70032405
Molecular FormulaC41H38N6OS
Molecular Weight662.86 g/mol
Exact Mass662.28
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)Cc4ccc5ccccc5c4)ccc3n2Cc2cccs2)cc1
InChIInChI=1S/C41H38N6OS/c42-24-29-7-9-30(10-8-29)25-46(26-31-13-15-32-4-1-2-5-34(32)22-31)41(48)35-18-19-38-37(23-35)45-39(47(38)27-36-6-3-21-49-36)20-14-28-11-16-33(17-12-28)40(43)44/h1-13,15-19,21-23H,14,20,24-27,42H2,(H3,43,44)
InChIKeyHLSYKJUVVBSICB-UHFFFAOYSA-N
XLogP7.67
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 70032405) is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)Cc4ccc5ccccc5c4)ccc3n2Cc2cccs2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is HLSYKJUVVBSICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N6OS/c42-24-29-7-9-30(10-8-29)25-46(26-31-13-15-32-4-1-2-5-34(32)22-31)41(48)35-18-19-38-37(23-35)45-39(47(38)27-36-6-3-21-49-36)20-14-28-11-16-33(17-12-28)40(43)44/h1-13,15-19,21-23H,14,20,24-27,42H2,(H3,43,44).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 662.86 g/mol, XLogP of 7.67, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 70032405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).