4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid

C28H32N8O7 — CID 131986663

IUPAC4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNc1c([N+](=O)[O-])cc(C(=O)O)c(C)c1OC
InChIInChI=1S/C28H32N8O7/c1-5-35-22(12-15(2)33-35)26(38)32-28-31-19-13-17(25(29)37)8-9-20(19)34(28)11-7-6-10-30-23-21(36(41)42)14-18(27(39)40)16(3)24(23)43-4/h8-9,12-14,30H,5-7,10-11H2,1-4H3,(H2,29,37)(H,39,40)(H,31,32,38)
InChIKeyGZFKTZLKVHZEBE-UHFFFAOYSA-N
MW592.61 g/mol
LogP3.73
Rot. Bonds13

About 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid

4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid (PubChem CID 131986663) has the molecular formula C28H32N8O7 and a molecular weight of 592.61 g/mol. Its IUPAC name is 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid
PubChem CID131986663
Molecular FormulaC28H32N8O7
Molecular Weight592.61 g/mol
Exact Mass592.24
IUPAC Name4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNc1c([N+](=O)[O-])cc(C(=O)O)c(C)c1OC
InChIInChI=1S/C28H32N8O7/c1-5-35-22(12-15(2)33-35)26(38)32-28-31-19-13-17(25(29)37)8-9-20(19)34(28)11-7-6-10-30-23-21(36(41)42)14-18(27(39)40)16(3)24(23)43-4/h8-9,12-14,30H,5-7,10-11H2,1-4H3,(H2,29,37)(H,39,40)(H,31,32,38)
InChIKeyGZFKTZLKVHZEBE-UHFFFAOYSA-N
XLogP3.73
TPSA209.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.61
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid?
The IUPAC name of 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid (CID 131986663) is 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid?
The canonical SMILES for 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNc1c([N+](=O)[O-])cc(C(=O)O)c(C)c1OC.
What is the InChIKey of 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid?
The InChIKey is GZFKTZLKVHZEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O7/c1-5-35-22(12-15(2)33-35)26(38)32-28-31-19-13-17(25(29)37)8-9-20(19)34(28)11-7-6-10-30-23-21(36(41)42)14-18(27(39)40)16(3)24(23)43-4/h8-9,12-14,30H,5-7,10-11H2,1-4H3,(H2,29,37)(H,39,40)(H,31,32,38).
What are the key properties of 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid?
4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid has a molecular weight of 592.61 g/mol, XLogP of 3.73, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 131986663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).