1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid

C34H37N11O4 — CID 154956674

IUPAC1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(CN)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C34H37N11O4/c1-5-44-28(15-20(3)40-44)30(46)38-33-36-24-17-22(19-35)9-11-26(24)42(33)13-7-8-14-43-27-12-10-23(32(48)49)18-25(27)37-34(43)39-31(47)29-16-21(4)41-45(29)6-2/h7-12,15-18H,5-6,13-14,19,35H2,1-4H3,(H,48,49)(H,36,38,46)(H,37,39,47)/b8-7+
InChIKeyHRGLSLAJYRFGCE-BQYQJAHWSA-N
MW663.74 g/mol
LogP4.35
Rot. Bonds12

About 1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid

1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid (PubChem CID 154956674) has the molecular formula C34H37N11O4 and a molecular weight of 663.74 g/mol. Its IUPAC name is 1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
PubChem CID154956674
Molecular FormulaC34H37N11O4
Molecular Weight663.74 g/mol
Exact Mass663.30
IUPAC Name1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(CN)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C34H37N11O4/c1-5-44-28(15-20(3)40-44)30(46)38-33-36-24-17-22(19-35)9-11-26(24)42(33)13-7-8-14-43-27-12-10-23(32(48)49)18-25(27)37-34(43)39-31(47)29-16-21(4)41-45(29)6-2/h7-12,15-18H,5-6,13-14,19,35H2,1-4H3,(H,48,49)(H,36,38,46)(H,37,39,47)/b8-7+
InChIKeyHRGLSLAJYRFGCE-BQYQJAHWSA-N
XLogP4.35
TPSA192.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid (CID 154956674) is 1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(CN)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid?
The InChIKey is HRGLSLAJYRFGCE-BQYQJAHWSA-N. The full InChI is InChI=1S/C34H37N11O4/c1-5-44-28(15-20(3)40-44)30(46)38-33-36-24-17-22(19-35)9-11-26(24)42(33)13-7-8-14-43-27-12-10-23(32(48)49)18-25(27)37-34(43)39-31(47)29-16-21(4)41-45(29)6-2/h7-12,15-18H,5-6,13-14,19,35H2,1-4H3,(H,48,49)(H,36,38,46)(H,37,39,47)/b8-7+.
What are the key properties of 1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid?
1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid has a molecular weight of 663.74 g/mol, XLogP of 4.35, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 154956674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).