1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide

C37H42N12O6 — CID 174218996

About 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide (PubChem CID 174218996) has the molecular formula C37H42N12O6 and a molecular weight of 750.82 g/mol. Its IUPAC name is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide
• PubChem CID: 174218996
• Molecular Formula: C37H42N12O6
• Molecular Weight: 750.82 g/mol
• Exact Mass: 750.34
• IUPAC Name: 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide
• SMILES: CCc1nn(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1CC=CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
• InChI: InChI=1S/C37H42N12O6/c1-5-25-24(20-46(4)45-25)34(53)42-37-41-27-18-23(33(39)52)19-30(55-15-9-14-50)31(27)48(37)13-8-7-12-47-28-11-10-22(32(38)51)17-26(28)40-36(47)43-35(54)29-16-21(3)44-49(29)6-2/h7-8,10-11,16-20,50H,5-6,9,12-15H2,1-4H3,(H2,38,51)(H2,39,52)(H,40,43,54)(H,41,42,53)
• InChIKey: BFYGXVCVXQKNSY-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 245.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.82
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide?

The IUPAC name of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide (CID 174218996) is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide?

The canonical SMILES for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide is CCc1nn(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1CC=CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21.

What is the InChIKey of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide?

The InChIKey is BFYGXVCVXQKNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N12O6/c1-5-25-24(20-46(4)45-25)34(53)42-37-41-27-18-23(33(39)52)19-30(55-15-9-14-50)31(27)48(37)13-8-7-12-47-28-11-10-22(32(38)51)17-26(28)40-36(47)43-35(54)29-16-21(3)44-49(29)6-2/h7-8,10-11,16-20,50H,5-6,9,12-15H2,1-4H3,(H2,38,51)(H2,39,52)(H,40,43,54)(H,41,42,53).

What are the key properties of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide?

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide has a molecular weight of 750.82 g/mol, XLogP of 2.93, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 174218996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).