1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid

C34H39N11O5 — CID 146319429

IUPAC1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCN1c2ccc(C(=O)O)cc2NC1NC(=O)c1cc(C)nn1CC
InChIInChI=1S/C34H39N11O5/c1-5-44-27(15-19(3)40-44)30(47)38-33-36-23-17-21(29(35)46)9-11-25(23)42(33)13-7-8-14-43-26-12-10-22(32(49)50)18-24(26)37-34(43)39-31(48)28-16-20(4)41-45(28)6-2/h9-12,15-18,34,37H,5-8,13-14H2,1-4H3,(H2,35,46)(H,39,48)(H,49,50)(H,36,38,47)
InChIKeyWEUXGAFKZKGWGV-UHFFFAOYSA-N
MW681.76 g/mol
LogP3.56
Rot. Bonds13

About 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 146319429) has the molecular formula C34H39N11O5 and a molecular weight of 681.76 g/mol. Its IUPAC name is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid
PubChem CID146319429
Molecular FormulaC34H39N11O5
Molecular Weight681.76 g/mol
Exact Mass681.31
IUPAC Name1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCN1c2ccc(C(=O)O)cc2NC1NC(=O)c1cc(C)nn1CC
InChIInChI=1S/C34H39N11O5/c1-5-44-27(15-19(3)40-44)30(47)38-33-36-23-17-21(29(35)46)9-11-25(23)42(33)13-7-8-14-43-26-12-10-22(32(49)50)18-24(26)37-34(43)39-31(48)28-16-20(4)41-45(28)6-2/h9-12,15-18,34,37H,5-8,13-14H2,1-4H3,(H2,35,46)(H,39,48)(H,49,50)(H,36,38,47)
InChIKeyWEUXGAFKZKGWGV-UHFFFAOYSA-N
XLogP3.56
TPSA207.32 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.76
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid (CID 146319429) is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCN1c2ccc(C(=O)O)cc2NC1NC(=O)c1cc(C)nn1CC.
What is the InChIKey of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is WEUXGAFKZKGWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N11O5/c1-5-44-27(15-19(3)40-44)30(47)38-33-36-23-17-21(29(35)46)9-11-25(23)42(33)13-7-8-14-43-26-12-10-22(32(49)50)18-24(26)37-34(43)39-31(48)28-16-20(4)41-45(28)6-2/h9-12,15-18,34,37H,5-8,13-14H2,1-4H3,(H2,35,46)(H,39,48)(H,49,50)(H,36,38,47).
What are the key properties of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid?
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 681.76 g/mol, XLogP of 3.56, 13 rotatable bonds, 5 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)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2,3-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 146319429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).