1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

C34H38N12O6 — CID 175142097

IUPAC1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CC(O)C(O)Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C34H38N12O6/c1-5-45-25(11-17(3)41-45)31(51)39-33-37-21-13-19(29(35)49)7-9-23(21)43(33)15-27(47)28(48)16-44-24-10-8-20(30(36)50)14-22(24)38-34(44)40-32(52)26-12-18(4)42-46(26)6-2/h7-14,27-28,47-48H,5-6,15-16H2,1-4H3,(H2,35,49)(H2,36,50)(H,37,39,51)(H,38,40,52)
InChIKeyPAZLYLRAIFUIBR-UHFFFAOYSA-N
MW710.76 g/mol
LogP1.56
Rot. Bonds13

About 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 175142097) has the molecular formula C34H38N12O6 and a molecular weight of 710.76 g/mol. Its IUPAC name is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
PubChem CID175142097
Molecular FormulaC34H38N12O6
Molecular Weight710.76 g/mol
Exact Mass710.30
IUPAC Name1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CC(O)C(O)Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C34H38N12O6/c1-5-45-25(11-17(3)41-45)31(51)39-33-37-21-13-19(29(35)49)7-9-23(21)43(33)15-27(47)28(48)16-44-24-10-8-20(30(36)50)14-22(24)38-34(44)40-32(52)26-12-18(4)42-46(26)6-2/h7-14,27-28,47-48H,5-6,15-16H2,1-4H3,(H2,35,49)(H2,36,50)(H,37,39,51)(H,38,40,52)
InChIKeyPAZLYLRAIFUIBR-UHFFFAOYSA-N
XLogP1.56
TPSA256.12 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.76
LogP ≤ 51.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide with MolForge

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Related Compounds

1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 138535393
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131986654
1-[4-[5-acetyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 164874675
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide
CID 164903410
1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 145380481
1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 164903414
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-iodobenzimidazole-5-carboxamide
CID 164874693
3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride
CID 153318077
1-[4-[4-[(2-aminoacetyl)amino]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 131999952
ethane;methyl 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-methoxybenzimidazole-5-carboxylate
CID 145380508
3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 139311868
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)benzimidazole-5-carboxamide
CID 131999993

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 175142097) is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CC(O)C(O)Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The InChIKey is PAZLYLRAIFUIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N12O6/c1-5-45-25(11-17(3)41-45)31(51)39-33-37-21-13-19(29(35)49)7-9-23(21)43(33)15-27(47)28(48)16-44-24-10-8-20(30(36)50)14-22(24)38-34(44)40-32(52)26-12-18(4)42-46(26)6-2/h7-14,27-28,47-48H,5-6,15-16H2,1-4H3,(H2,35,49)(H2,36,50)(H,37,39,51)(H,38,40,52).
What are the key properties of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 710.76 g/mol, XLogP of 1.56, 13 rotatable bonds, 6 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]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 175142097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).