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

C29H28ClN3O7 — CID 23647190

IUPAC2-[4-[2-acetamido-3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCc2ccc(Cl)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C29H28ClN3O7/c1-3-20-14-19(15-23(32-17(2)34)26(35)31-16-18-8-11-21(30)12-9-18)10-13-24(20)33(27(36)29(39)40)25-7-5-4-6-22(25)28(37)38/h4-14,23H,3,15-16H2,1-2H3,(H,31,35)(H,32,34)(H,37,38)(H,39,40)
InChIKeyYARPRBODHCWFAE-UHFFFAOYSA-N
MW566.01 g/mol
LogP3.71
Rot. Bonds10

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

2-[4-[2-acetamido-3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 23647190) has the molecular formula C29H28ClN3O7 and a molecular weight of 566.01 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID23647190
Molecular FormulaC29H28ClN3O7
Molecular Weight566.01 g/mol
Exact Mass565.16
IUPAC Name2-[4-[2-acetamido-3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCc2ccc(Cl)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C29H28ClN3O7/c1-3-20-14-19(15-23(32-17(2)34)26(35)31-16-18-8-11-21(30)12-9-18)10-13-24(20)33(27(36)29(39)40)25-7-5-4-6-22(25)28(37)38/h4-14,23H,3,15-16H2,1-2H3,(H,31,35)(H,32,34)(H,37,38)(H,39,40)
InChIKeyYARPRBODHCWFAE-UHFFFAOYSA-N
XLogP3.71
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.01
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-{[N-(2-Acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid
CID 16221501
(4-Chlorophenyl)[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-YL]acetic acid
CID 656933
n-Acetyl-4-[(carboxycarbonyl)(2-carboxyphenyl)amino]-n-pentyl-1-naphthylalaninamide
CID 4470793
N-Acetyl-4-[(carboxycarbonyl)(2-carboxyphenyl)-amino]-N-pentyl-3-(2-hydroxyethane)phenylalaninamide
CID 9871566
Oxalyl-aryl-amino benzoic acid-based inhibitor 19
CID 10055263
Oxalyl-aryl-amino benzoic acid-based inhibitor 2
CID 11827337
Oxalyl-aryl-amino benzoic acid-based inhibitor 17
CID 23644694
(S)-4-(1-(1-(4-chlorobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23661014
2-{[2-(2-Carbamoyl-vinyl)-4-(2-methanesulfonylamino-2-pentylcarbamoyl-ethyl)-phenyl]-oxalyl-amino}-benzoic acid
CID 5287526
Benzodiazepinedione, 2
CID 11250180
Oxalyl-aryl-amino benzoic acid-based inhibitor 8f
CID 23644689
Oxalyl-aryl-amino benzoic acid-based inhibitor 12
CID 23644690

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 23647190) is 2-[4-[2-acetamido-3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCc2ccc(Cl)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is YARPRBODHCWFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O7/c1-3-20-14-19(15-23(32-17(2)34)26(35)31-16-18-8-11-21(30)12-9-18)10-13-24(20)33(27(36)29(39)40)25-7-5-4-6-22(25)28(37)38/h4-14,23H,3,15-16H2,1-2H3,(H,31,35)(H,32,34)(H,37,38)(H,39,40).
What are the key properties of 2-[4-[2-acetamido-3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 566.01 g/mol, XLogP of 3.71, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 23647190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).