2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate

C36H43N11O5 — CID 145380455

IUPAC2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC)nc2cc(C(=O)OC)ccc21.CCn1nc(C)cc1C=O
InChIInChI=1S/C29H33N9O4.C7H10N2O/c1-5-38-24(14-17(2)35-38)26(40)34-29-33-20-15-18(25(30)39)8-10-23(20)37(29)13-7-6-12-36-22-11-9-19(27(41)42-4)16-21(22)32-28(36)31-3;1-3-9-7(5-10)4-6(2)8-9/h8-11,14-16H,5-7,12-13H2,1-4H3,(H2,30,39)(H,31,32)(H,33,34,40);4-5H,3H2,1-2H3
InChIKeyAZWCTRPEGLZUAN-UHFFFAOYSA-N
MW709.81 g/mol
LogP4.59
Rot. Bonds13

About 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate

2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate (PubChem CID 145380455) has the molecular formula C36H43N11O5 and a molecular weight of 709.81 g/mol. Its IUPAC name is 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate
PubChem CID145380455
Molecular FormulaC36H43N11O5
Molecular Weight709.81 g/mol
Exact Mass709.34
IUPAC Name2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC)nc2cc(C(=O)OC)ccc21.CCn1nc(C)cc1C=O
InChIInChI=1S/C29H33N9O4.C7H10N2O/c1-5-38-24(14-17(2)35-38)26(40)34-29-33-20-15-18(25(30)39)8-10-23(20)37(29)13-7-6-12-36-22-11-9-19(27(41)42-4)16-21(22)32-28(36)31-3;1-3-9-7(5-10)4-6(2)8-9/h8-11,14-16H,5-7,12-13H2,1-4H3,(H2,30,39)(H,31,32)(H,33,34,40);4-5H,3H2,1-2H3
InChIKeyAZWCTRPEGLZUAN-UHFFFAOYSA-N
XLogP4.59
TPSA198.87 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.81
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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CID 132000066
STING agonist-18
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(S)-2-(1-Ethyl-3-methyl-1H-pyrazole-5-carboxamido)-1-(2-hydroxy-2-phenylethyl)-1H-benzo[d]imidazole-5-carboxamide
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diABZI-4
CID 132000148
Methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate
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benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
CID 154941987
1-[4-[5-Carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
CID 165146904
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
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
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 132000107
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid
CID 164623998
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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate?
The IUPAC name of 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate (CID 145380455) is 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate.
What is the SMILES notation for 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate?
The canonical SMILES for 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC)nc2cc(C(=O)OC)ccc21.CCn1nc(C)cc1C=O.
What is the InChIKey of 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate?
The InChIKey is AZWCTRPEGLZUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O4.C7H10N2O/c1-5-38-24(14-17(2)35-38)26(40)34-29-33-20-15-18(25(30)39)8-10-23(20)37(29)13-7-6-12-36-22-11-9-19(27(41)42-4)16-21(22)32-28(36)31-3;1-3-9-7(5-10)4-6(2)8-9/h8-11,14-16H,5-7,12-13H2,1-4H3,(H2,30,39)(H,31,32)(H,33,34,40);4-5H,3H2,1-2H3.
What are the key properties of 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate?
2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate has a molecular weight of 709.81 g/mol, XLogP of 4.59, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-(methylamino)benzimidazole-5-carboxylate is sourced from PubChem (CID 145380455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).