1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide

C39H48N12O4 — CID 155614161

IUPAC1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)ccc2n1CC(C)C(C)C(C)n1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)ccc21
InChIInChI=1S/C39H48N12O4/c1-10-49-32(16-22(4)44-49)36(54)42-38-46(8)30-18-26(34(40)52)12-14-28(30)48(38)20-21(3)24(6)25(7)51-29-15-13-27(35(41)53)19-31(29)47(9)39(51)43-37(55)33-17-23(5)45-50(33)11-2/h12-19,21,24-25H,10-11,20H2,1-9H3,(H2,40,52)(H2,41,53)/b42-38+,43-39+
InChIKeyVUBYWNHDDAVKBW-CIJHUORSSA-N
MW748.89 g/mol
LogP3.54
Rot. Bonds11

About 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide

1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide (PubChem CID 155614161) has the molecular formula C39H48N12O4 and a molecular weight of 748.89 g/mol. Its IUPAC name is 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
PubChem CID155614161
Molecular FormulaC39H48N12O4
Molecular Weight748.89 g/mol
Exact Mass748.39
IUPAC Name1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)ccc2n1CC(C)C(C)C(C)n1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)ccc21
InChIInChI=1S/C39H48N12O4/c1-10-49-32(16-22(4)44-49)36(54)42-38-46(8)30-18-26(34(40)52)12-14-28(30)48(38)20-21(3)24(6)25(7)51-29-15-13-27(35(41)53)19-31(29)47(9)39(51)43-37(55)33-17-23(5)45-50(33)11-2/h12-19,21,24-25H,10-11,20H2,1-9H3,(H2,40,52)(H2,41,53)/b42-38+,43-39+
InChIKeyVUBYWNHDDAVKBW-CIJHUORSSA-N
XLogP3.54
TPSA200.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.89
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide (CID 155614161) is 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)ccc2n1CC(C)C(C)C(C)n1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)ccc21.
What is the InChIKey of 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?
The InChIKey is VUBYWNHDDAVKBW-CIJHUORSSA-N. The full InChI is InChI=1S/C39H48N12O4/c1-10-49-32(16-22(4)44-49)36(54)42-38-46(8)30-18-26(34(40)52)12-14-28(30)48(38)20-21(3)24(6)25(7)51-29-15-13-27(35(41)53)19-31(29)47(9)39(51)43-37(55)33-17-23(5)45-50(33)11-2/h12-19,21,24-25H,10-11,20H2,1-9H3,(H2,40,52)(H2,41,53)/b42-38+,43-39+.
What are the key properties of 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?
1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide has a molecular weight of 748.89 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylpentyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 155614161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).