1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide

C36H45N13O4 — CID 155116650

IUPAC1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)NCCN)ccc2n1CCCCn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C36H45N13O4/c1-5-48-29(17-21(3)44-48)33(52)42-35-40-25-19-23(31(38)50)9-11-27(25)46(35)15-7-8-16-47-28-12-10-24(32(51)39-14-13-37)20-26(28)41-36(47)43-34(53)30-18-22(4)45-49(30)6-2/h9-12,17-20,33,52H,5-8,13-16,37H2,1-4H3,(H2,38,50)(H,39,51)(H,40,42)(H,41,43,53)
InChIKeyJIAHRDBKRTWRBO-UHFFFAOYSA-N
MW723.84 g/mol
LogP3.06
Rot. Bonds16

About 1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide

1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide (PubChem CID 155116650) has the molecular formula C36H45N13O4 and a molecular weight of 723.84 g/mol. Its IUPAC name is 1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide
PubChem CID155116650
Molecular FormulaC36H45N13O4
Molecular Weight723.84 g/mol
Exact Mass723.37
IUPAC Name1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)NCCN)ccc2n1CCCCn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C36H45N13O4/c1-5-48-29(17-21(3)44-48)33(52)42-35-40-25-19-23(31(38)50)9-11-27(25)46(35)15-7-8-16-47-28-12-10-24(32(51)39-14-13-37)20-26(28)41-36(47)43-34(53)30-18-22(4)45-49(30)6-2/h9-12,17-20,33,52H,5-8,13-16,37H2,1-4H3,(H2,38,50)(H,39,51)(H,40,42)(H,41,43,53)
InChIKeyJIAHRDBKRTWRBO-UHFFFAOYSA-N
XLogP3.06
TPSA230.85 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.84
LogP ≤ 53.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide (CID 155116650) is 1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)NCCN)ccc2n1CCCCn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide?
The InChIKey is JIAHRDBKRTWRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N13O4/c1-5-48-29(17-21(3)44-48)33(52)42-35-40-25-19-23(31(38)50)9-11-27(25)46(35)15-7-8-16-47-28-12-10-24(32(51)39-14-13-37)20-26(28)41-36(47)43-34(53)30-18-22(4)45-49(30)6-2/h9-12,17-20,33,52H,5-8,13-16,37H2,1-4H3,(H2,38,50)(H,39,51)(H,40,42)(H,41,43,53).
What are the key properties of 1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide?
1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide has a molecular weight of 723.84 g/mol, XLogP of 3.06, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155116650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).