4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid

C32H30N4O5 — CID 21032484

IUPAC4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CNC(=O)C(CC(=O)Nc2ccc(C(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C32H30N4O5/c1-21-7-5-6-10-28(21)36-32(41)35-26-15-11-22(12-16-26)20-33-30(38)27(23-8-3-2-4-9-23)19-29(37)34-25-17-13-24(14-18-25)31(39)40/h2-18,27H,19-20H2,1H3,(H,33,38)(H,34,37)(H,39,40)(H2,35,36,41)
InChIKeyJQZQLBJKEIKSSC-UHFFFAOYSA-N
MW550.62 g/mol
LogP5.77
Rot. Bonds10

About 4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid

4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid (PubChem CID 21032484) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is 4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid
PubChem CID21032484
Molecular FormulaC32H30N4O5
Molecular Weight550.62 g/mol
Exact Mass550.22
IUPAC Name4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CNC(=O)C(CC(=O)Nc2ccc(C(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C32H30N4O5/c1-21-7-5-6-10-28(21)36-32(41)35-26-15-11-22(12-16-26)20-33-30(38)27(23-8-3-2-4-9-23)19-29(37)34-25-17-13-24(14-18-25)31(39)40/h2-18,27H,19-20H2,1H3,(H,33,38)(H,34,37)(H,39,40)(H2,35,36,41)
InChIKeyJQZQLBJKEIKSSC-UHFFFAOYSA-N
XLogP5.77
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
CID 10165378
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid
CID 10164775
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid
CID 10280127
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
N-[4-(benzylcarbamoylamino)phenyl]-3-methylbutanamide
CID 32537851
4-(acetamidomethyl)-N-(2-methylphenyl)benzamide
CID 18104261
4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid
CID 10230611
4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid
CID 59991852
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099
2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid
CID 141036417

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid (CID 21032484) is 4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid is Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C(CC(=O)Nc2ccc(C(=O)O)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid?
The InChIKey is JQZQLBJKEIKSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O5/c1-21-7-5-6-10-28(21)36-32(41)35-26-15-11-22(12-16-26)20-33-30(38)27(23-8-3-2-4-9-23)19-29(37)34-25-17-13-24(14-18-25)31(39)40/h2-18,27H,19-20H2,1H3,(H,33,38)(H,34,37)(H,39,40)(H2,35,36,41).
What are the key properties of 4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid?
4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid has a molecular weight of 550.62 g/mol, XLogP of 5.77, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid is sourced from PubChem (CID 21032484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).