2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

C36H40N4O10 — CID 23644690

IUPAC2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C36H40N4O10/c1-3-25-19-24(16-17-29(25)40(33(44)36(49)50)30-14-8-7-13-26(30)34(45)46)21-27(38-22(2)41)32(43)37-18-10-9-15-31(42)39-28(35(47)48)20-23-11-5-4-6-12-23/h4-8,11-14,16-17,19,27-28H,3,9-10,15,18,20-21H2,1-2H3,(H,37,43)(H,38,41)(H,39,42)(H,45,46)(H,47,48)(H,49,50)/t27?,28-/m0/s1
InChIKeyDRMQDRKEWJYGAP-CPRJBALCSA-N
MW688.73 g/mol
LogP2.84
Rot. Bonds17

About 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 23644690) has the molecular formula C36H40N4O10 and a molecular weight of 688.73 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID23644690
Molecular FormulaC36H40N4O10
Molecular Weight688.73 g/mol
Exact Mass688.27
IUPAC Name2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C36H40N4O10/c1-3-25-19-24(16-17-29(25)40(33(44)36(49)50)30-14-8-7-13-26(30)34(45)46)21-27(38-22(2)41)32(43)37-18-10-9-15-31(42)39-28(35(47)48)20-23-11-5-4-6-12-23/h4-8,11-14,16-17,19,27-28H,3,9-10,15,18,20-21H2,1-2H3,(H,37,43)(H,38,41)(H,39,42)(H,45,46)(H,47,48)(H,49,50)/t27?,28-/m0/s1
InChIKeyDRMQDRKEWJYGAP-CPRJBALCSA-N
XLogP2.84
TPSA219.51 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.73
LogP ≤ 52.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid with MolForge

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Related Compounds

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
Oxalyl-aryl-amino benzoic acid-based inhibitor 18
CID 23646551
Oxalyl-aryl-amino benzoic acid-based inhibitor 21
CID 23646552
2-{[2-(2-Carbamoyl-vinyl)-4-(2-methanesulfonylamino-2-pentylcarbamoyl-ethyl)-phenyl]-oxalyl-amino}-benzoic acid
CID 5287526
Oxalyl-aryl-amino benzoic acid-based inhibitor 8f
CID 23644689
Oxalyl-aryl-amino benzoic acid-based inhibitor 14
CID 23644691
Oxalyl-aryl-amino benzoic acid-based inhibitor 15
CID 23644692
Oxalyl-aryl-amino benzoic acid-based inhibitor 16
CID 23644693

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 23644690) is 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is DRMQDRKEWJYGAP-CPRJBALCSA-N. The full InChI is InChI=1S/C36H40N4O10/c1-3-25-19-24(16-17-29(25)40(33(44)36(49)50)30-14-8-7-13-26(30)34(45)46)21-27(38-22(2)41)32(43)37-18-10-9-15-31(42)39-28(35(47)48)20-23-11-5-4-6-12-23/h4-8,11-14,16-17,19,27-28H,3,9-10,15,18,20-21H2,1-2H3,(H,37,43)(H,38,41)(H,39,42)(H,45,46)(H,47,48)(H,49,50)/t27?,28-/m0/s1.
What are the key properties of 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 688.73 g/mol, XLogP of 2.84, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 23644690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).