1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide

C44H54N12O7 — CID 163427826

About 1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide

1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide (PubChem CID 163427826) has the molecular formula C44H54N12O7 and a molecular weight of 862.99 g/mol. Its IUPAC name is 1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide
• PubChem CID: 163427826
• Molecular Formula: C44H54N12O7
• Molecular Weight: 862.99 g/mol
• Exact Mass: 862.42
• IUPAC Name: 1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)cc(OC)c2n1CC1(C2(Cn3/c(=N/C(=O)c4cc(C)nn4CC)n(C)c4cc(C(N)=O)cc(OCCCO)c43)CC2)CC1
• InChI: InChI=1S/C44H54N12O7/c1-8-55-31(17-25(3)49-55)39(60)47-41-51(5)29-19-27(37(45)58)21-33(62-7)35(29)53(41)23-43(11-12-43)44(13-14-44)24-54-36-30(20-28(38(46)59)22-34(36)63-16-10-15-57)52(6)42(54)48-40(61)32-18-26(4)50-56(32)9-2/h17-22,57H,8-16,23-24H2,1-7H3,(H2,45,58)(H2,46,59)/b47-41+,48-42+
• InChIKey: AOAPAWQTXMULNE-CMYVUFFQSA-N
• XLogP: 3.03
• TPSA: 239.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.99
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide?

The IUPAC name of 1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide (CID 163427826) is 1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)cc(OC)c2n1CC1(C2(Cn3/c(=N/C(=O)c4cc(C)nn4CC)n(C)c4cc(C(N)=O)cc(OCCCO)c43)CC2)CC1.

What is the InChIKey of 1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide?

The InChIKey is AOAPAWQTXMULNE-CMYVUFFQSA-N. The full InChI is InChI=1S/C44H54N12O7/c1-8-55-31(17-25(3)49-55)39(60)47-41-51(5)29-19-27(37(45)58)21-33(62-7)35(29)53(41)23-43(11-12-43)44(13-14-44)24-54-36-30(20-28(38(46)59)22-34(36)63-16-10-15-57)52(6)42(54)48-40(61)32-18-26(4)50-56(32)9-2/h17-22,57H,8-16,23-24H2,1-7H3,(H2,45,58)(H2,46,59)/b47-41+,48-42+.

What are the key properties of 1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide?

1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide has a molecular weight of 862.99 g/mol, XLogP of 3.03, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[1-[[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazol-1-yl]methyl]cyclopropyl]cyclopropyl]methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 163427826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).