2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

C29H28N4O9 — CID 23647189

IUPAC2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCc2ccc([N+](=O)[O-])cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C29H28N4O9/c1-3-20-14-19(10-13-24(20)32(27(36)29(39)40)25-7-5-4-6-22(25)28(37)38)15-23(31-17(2)34)26(35)30-16-18-8-11-21(12-9-18)33(41)42/h4-14,23H,3,15-16H2,1-2H3,(H,30,35)(H,31,34)(H,37,38)(H,39,40)
InChIKeyWHXGPRFBRYTMKY-UHFFFAOYSA-N
MW576.56 g/mol
LogP2.97
Rot. Bonds11

About 2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 23647189) has the molecular formula C29H28N4O9 and a molecular weight of 576.56 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID23647189
Molecular FormulaC29H28N4O9
Molecular Weight576.56 g/mol
Exact Mass576.19
IUPAC Name2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCc2ccc([N+](=O)[O-])cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C29H28N4O9/c1-3-20-14-19(10-13-24(20)32(27(36)29(39)40)25-7-5-4-6-22(25)28(37)38)15-23(31-17(2)34)26(35)30-16-18-8-11-21(12-9-18)33(41)42/h4-14,23H,3,15-16H2,1-2H3,(H,30,35)(H,31,34)(H,37,38)(H,39,40)
InChIKeyWHXGPRFBRYTMKY-UHFFFAOYSA-N
XLogP2.97
TPSA196.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.56
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 23647189) is 2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCc2ccc([N+](=O)[O-])cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is WHXGPRFBRYTMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O9/c1-3-20-14-19(10-13-24(20)32(27(36)29(39)40)25-7-5-4-6-22(25)28(37)38)15-23(31-17(2)34)26(35)30-16-18-8-11-21(12-9-18)33(41)42/h4-14,23H,3,15-16H2,1-2H3,(H,30,35)(H,31,34)(H,37,38)(H,39,40).
What are the key properties of 2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 576.56 g/mol, XLogP of 2.97, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 23647189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).