1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

C36H38N12O4 — CID 165146905

IUPAC1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESC=CCn1nc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCCn2c(NC(=O)c3cc(C)n(CC=C)n3)nc3cc(C(N)=O)ccc32)cc1C
InChIInChI=1S/C36H38N12O4/c1-5-13-47-21(3)17-27(43-47)33(51)41-35-39-25-19-23(31(37)49)9-11-29(25)45(35)15-7-8-16-46-30-12-10-24(32(38)50)20-26(30)40-36(46)42-34(52)28-18-22(4)48(44-28)14-6-2/h5-6,9-12,17-20H,1-2,7-8,13-16H2,3-4H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)
InChIKeyOKANYVUYXMYGQE-UHFFFAOYSA-N
MW702.78 g/mol
LogP3.95
Rot. Bonds15

About 1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 165146905) has the molecular formula C36H38N12O4 and a molecular weight of 702.78 g/mol. Its IUPAC name is 1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
PubChem CID165146905
Molecular FormulaC36H38N12O4
Molecular Weight702.78 g/mol
Exact Mass702.31
IUPAC Name1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESC=CCn1nc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCCn2c(NC(=O)c3cc(C)n(CC=C)n3)nc3cc(C(N)=O)ccc32)cc1C
InChIInChI=1S/C36H38N12O4/c1-5-13-47-21(3)17-27(43-47)33(51)41-35-39-25-19-23(31(37)49)9-11-29(25)45(35)15-7-8-16-46-30-12-10-24(32(38)50)20-26(30)40-36(46)42-34(52)28-18-22(4)48(44-28)14-6-2/h5-6,9-12,17-20H,1-2,7-8,13-16H2,3-4H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)
InChIKeyOKANYVUYXMYGQE-UHFFFAOYSA-N
XLogP3.95
TPSA215.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.78
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 165146905) is 1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is C=CCn1nc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCCn2c(NC(=O)c3cc(C)n(CC=C)n3)nc3cc(C(N)=O)ccc32)cc1C.
What is the InChIKey of 1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The InChIKey is OKANYVUYXMYGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N12O4/c1-5-13-47-21(3)17-27(43-47)33(51)41-35-39-25-19-23(31(37)49)9-11-29(25)45(35)15-7-8-16-46-30-12-10-24(32(38)50)20-26(30)40-36(46)42-34(52)28-18-22(4)48(44-28)14-6-2/h5-6,9-12,17-20H,1-2,7-8,13-16H2,3-4H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52).
What are the key properties of 1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 702.78 g/mol, XLogP of 3.95, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 165146905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).