N-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide

C33H40N10O4 — CID 171353738

IUPACN-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(-c2nc3ccc(C(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)NCCCN(C)C)n(CCCN)c5)n4)cc3[nH]2)cc1
InChIInChI=1S/C33H40N10O4/c1-41(2)15-6-14-35-32(45)27-18-23(19-43(27)16-5-13-34)36-33(46)30-39-28(20-42(30)3)40-31(44)22-9-12-25-26(17-22)38-29(37-25)21-7-10-24(47-4)11-8-21/h7-12,17-20H,5-6,13-16,34H2,1-4H3,(H,35,45)(H,36,46)(H,37,38)(H,40,44)
InChIKeyXDBQGXOIPGCVDS-UHFFFAOYSA-N
MW640.75 g/mol
LogP3.31
Rot. Bonds14

About N-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide

N-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 171353738) has the molecular formula C33H40N10O4 and a molecular weight of 640.75 g/mol. Its IUPAC name is N-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID171353738
Molecular FormulaC33H40N10O4
Molecular Weight640.75 g/mol
Exact Mass640.32
IUPAC NameN-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(-c2nc3ccc(C(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)NCCCN(C)C)n(CCCN)c5)n4)cc3[nH]2)cc1
InChIInChI=1S/C33H40N10O4/c1-41(2)15-6-14-35-32(45)27-18-23(19-43(27)16-5-13-34)36-33(46)30-39-28(20-42(30)3)40-31(44)22-9-12-25-26(17-22)38-29(37-25)21-7-10-24(47-4)11-8-21/h7-12,17-20H,5-6,13-16,34H2,1-4H3,(H,35,45)(H,36,46)(H,37,38)(H,40,44)
InChIKeyXDBQGXOIPGCVDS-UHFFFAOYSA-N
XLogP3.31
TPSA177.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.75
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide (CID 171353738) is N-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide is COc1ccc(-c2nc3ccc(C(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)NCCCN(C)C)n(CCCN)c5)n4)cc3[nH]2)cc1.
What is the InChIKey of N-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is XDBQGXOIPGCVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N10O4/c1-41(2)15-6-14-35-32(45)27-18-23(19-43(27)16-5-13-34)36-33(46)30-39-28(20-42(30)3)40-31(44)22-9-12-25-26(17-22)38-29(37-25)21-7-10-24(47-4)11-8-21/h7-12,17-20H,5-6,13-16,34H2,1-4H3,(H,35,45)(H,36,46)(H,37,38)(H,40,44).
What are the key properties of N-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
N-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 640.75 g/mol, XLogP of 3.31, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(3-aminopropyl)-5-[3-(dimethylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 171353738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).