1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazole-5-carboxamide

C37H42N12O6 — CID 139311845

About 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazole-5-carboxamide

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazole-5-carboxamide (PubChem CID 139311845) 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]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazole-5-carboxamide
• PubChem CID: 139311845
• 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]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC3COC3)c21
• InChI: InChI=1S/C37H42N12O6/c1-5-48-28(13-20(3)44-48)34(52)42-36-40-25-15-22(32(38)50)9-10-27(25)46(36)11-7-8-12-47-31-26(16-23(33(39)51)17-30(31)55-24-18-54-19-24)41-37(47)43-35(53)29-14-21(4)45-49(29)6-2/h9-10,13-17,24H,5-8,11-12,18-19H2,1-4H3,(H2,38,50)(H2,39,51)(H,40,42,52)(H,41,43,53)
• InChIKey: XOJMTIFFWHTRCL-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 234.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.82
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazole-5-carboxamide?

The IUPAC name of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazole-5-carboxamide (CID 139311845) is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazole-5-carboxamide.

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

The canonical SMILES for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC3COC3)c21.

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

The InChIKey is XOJMTIFFWHTRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N12O6/c1-5-48-28(13-20(3)44-48)34(52)42-36-40-25-15-22(32(38)50)9-10-27(25)46(36)11-7-8-12-47-31-26(16-23(33(39)51)17-30(31)55-24-18-54-19-24)41-37(47)43-35(53)29-14-21(4)45-49(29)6-2/h9-10,13-17,24H,5-8,11-12,18-19H2,1-4H3,(H2,38,50)(H2,39,51)(H,40,42,52)(H,41,43,53).

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

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazole-5-carboxamide has a molecular weight of 750.82 g/mol, XLogP of 3.40, 15 rotatable bonds, 4 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]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 139311845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).