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

C28H29N9O4 — CID 131999943

IUPAC1-[(E)-4-[5-carbamoyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)ccc2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C28H29N9O4/c1-4-37-23(13-16(2)34-37)25(39)33-28-32-20-15-18(26(40)41)8-10-22(20)36(28)12-6-5-11-35-21-9-7-17(24(29)38)14-19(21)31-27(35)30-3/h5-10,13-15H,4,11-12H2,1-3H3,(H2,29,38)(H,30,31)(H,40,41)(H,32,33,39)/b6-5+
InChIKeyFTEFIAVDUKFPMV-AATRIKPKSA-N
MW555.60 g/mol
LogP3.26
Rot. Bonds10

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

1-[(E)-4-[5-carbamoyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid (PubChem CID 131999943) has the molecular formula C28H29N9O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-(methylamino)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-carbamoyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
PubChem CID131999943
Molecular FormulaC28H29N9O4
Molecular Weight555.60 g/mol
Exact Mass555.23
IUPAC Name1-[(E)-4-[5-carbamoyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)ccc2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C28H29N9O4/c1-4-37-23(13-16(2)34-37)25(39)33-28-32-20-15-18(26(40)41)8-10-22(20)36(28)12-6-5-11-35-21-9-7-17(24(29)38)14-19(21)31-27(35)30-3/h5-10,13-15H,4,11-12H2,1-3H3,(H2,29,38)(H,30,31)(H,40,41)(H,32,33,39)/b6-5+
InChIKeyFTEFIAVDUKFPMV-AATRIKPKSA-N
XLogP3.26
TPSA174.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-carbamoyl-2-(methylamino)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-carbamoyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid (CID 131999943) is 1-[(E)-4-[5-carbamoyl-2-(methylamino)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-carbamoyl-2-(methylamino)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-carbamoyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)ccc2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid?
The InChIKey is FTEFIAVDUKFPMV-AATRIKPKSA-N. The full InChI is InChI=1S/C28H29N9O4/c1-4-37-23(13-16(2)34-37)25(39)33-28-32-20-15-18(26(40)41)8-10-22(20)36(28)12-6-5-11-35-21-9-7-17(24(29)38)14-19(21)31-27(35)30-3/h5-10,13-15H,4,11-12H2,1-3H3,(H2,29,38)(H,30,31)(H,40,41)(H,32,33,39)/b6-5+.
What are the key properties of 1-[(E)-4-[5-carbamoyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid?
1-[(E)-4-[5-carbamoyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid has a molecular weight of 555.60 g/mol, XLogP of 3.26, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-carbamoyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 131999943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).