methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate

C36H40N10O6 — CID 165146906

IUPACmethyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C36H40N10O6/c1-7-45-29(17-21(3)41-45)31(47)39-35-37-25-19-23(33(49)51-5)11-13-27(25)43(35)15-9-10-16-44-28-14-12-24(34(50)52-6)20-26(28)38-36(44)40-32(48)30-18-22(4)42-46(30)8-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H,37,39,47)(H,38,40,48)
InChIKeyVNASMOKCNDISMK-UHFFFAOYSA-N
MW708.78 g/mol
LogP4.99
Rot. Bonds13

About methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate

methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate (PubChem CID 165146906) has the molecular formula C36H40N10O6 and a molecular weight of 708.78 g/mol. Its IUPAC name is methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate
PubChem CID165146906
Molecular FormulaC36H40N10O6
Molecular Weight708.78 g/mol
Exact Mass708.31
IUPAC Namemethyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C36H40N10O6/c1-7-45-29(17-21(3)41-45)31(47)39-35-37-25-19-23(33(49)51-5)11-13-27(25)43(35)15-9-10-16-44-28-14-12-24(34(50)52-6)20-26(28)38-36(44)40-32(48)30-18-22(4)42-46(30)8-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H,37,39,47)(H,38,40,48)
InChIKeyVNASMOKCNDISMK-UHFFFAOYSA-N
XLogP4.99
TPSA182.08 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.78
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate (CID 165146906) is methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate?
The InChIKey is VNASMOKCNDISMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N10O6/c1-7-45-29(17-21(3)41-45)31(47)39-35-37-25-19-23(33(49)51-5)11-13-27(25)43(35)15-9-10-16-44-28-14-12-24(34(50)52-6)20-26(28)38-36(44)40-32(48)30-18-22(4)42-46(30)8-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H,37,39,47)(H,38,40,48).
What are the key properties of methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate?
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate has a molecular weight of 708.78 g/mol, XLogP of 4.99, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 165146906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).