2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid

C36H30N4O12 — CID 18683956

IUPAC2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid
SMILESO=C(O)CCc1ccc(NC(=O)N(C(=O)C(=O)N(C(=O)Nc2ccc(CCC(=O)O)cc2)c2ccccc2C(=O)O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C36H30N4O12/c41-29(42)19-13-21-9-15-23(16-10-21)37-35(51)39(27-7-3-1-5-25(27)33(47)48)31(45)32(46)40(28-8-4-2-6-26(28)34(49)50)36(52)38-24-17-11-22(12-18-24)14-20-30(43)44/h1-12,15-18H,13-14,19-20H2,(H,37,51)(H,38,52)(H,41,42)(H,43,44)(H,47,48)(H,49,50)
InChIKeyVMMPZGYSIRXZAD-UHFFFAOYSA-N
MW710.65 g/mol
LogP4.95
Rot. Bonds12

About 2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid

2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid (PubChem CID 18683956) has the molecular formula C36H30N4O12 and a molecular weight of 710.65 g/mol. Its IUPAC name is 2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid
PubChem CID18683956
Molecular FormulaC36H30N4O12
Molecular Weight710.65 g/mol
Exact Mass710.19
IUPAC Name2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid
SMILESO=C(O)CCc1ccc(NC(=O)N(C(=O)C(=O)N(C(=O)Nc2ccc(CCC(=O)O)cc2)c2ccccc2C(=O)O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C36H30N4O12/c41-29(42)19-13-21-9-15-23(16-10-21)37-35(51)39(27-7-3-1-5-25(27)33(47)48)31(45)32(46)40(28-8-4-2-6-26(28)34(49)50)36(52)38-24-17-11-22(12-18-24)14-20-30(43)44/h1-12,15-18H,13-14,19-20H2,(H,37,51)(H,38,52)(H,41,42)(H,43,44)(H,47,48)(H,49,50)
InChIKeyVMMPZGYSIRXZAD-UHFFFAOYSA-N
XLogP4.95
TPSA248.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.65
LogP ≤ 54.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886
2-[[4-(2-hydroxyethyl)phenyl]carbamoyl]benzoic acid
CID 61236618
2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid
CID 14858797
lanthanum;3-phenylpropanoic acid
CID 174887955
3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
CID 54611935
3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 75482470
3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid
CID 119252366
3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid
CID 119252418

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid (CID 18683956) is 2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid is O=C(O)CCc1ccc(NC(=O)N(C(=O)C(=O)N(C(=O)Nc2ccc(CCC(=O)O)cc2)c2ccccc2C(=O)O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid?
The InChIKey is VMMPZGYSIRXZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O12/c41-29(42)19-13-21-9-15-23(16-10-21)37-35(51)39(27-7-3-1-5-25(27)33(47)48)31(45)32(46)40(28-8-4-2-6-26(28)34(49)50)36(52)38-24-17-11-22(12-18-24)14-20-30(43)44/h1-12,15-18H,13-14,19-20H2,(H,37,51)(H,38,52)(H,41,42)(H,43,44)(H,47,48)(H,49,50).
What are the key properties of 2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid?
2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid has a molecular weight of 710.65 g/mol, XLogP of 4.95, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 18683956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).