3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid

C30H30BrN3O4 — CID 10120867

IUPAC3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cccc(Br)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H30BrN3O4/c31-25-7-4-8-26(19-25)33-30(38)34(27-15-13-23(14-16-27)22-5-2-1-3-6-22)20-21-9-11-24(12-10-21)29(37)32-18-17-28(35)36/h4-5,7-16,19H,1-3,6,17-18,20H2,(H,32,37)(H,33,38)(H,35,36)
InChIKeyPRQQSXATPYFLGS-UHFFFAOYSA-N
MW576.49 g/mol
LogP6.85
Rot. Bonds9

About 3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 10120867) has the molecular formula C30H30BrN3O4 and a molecular weight of 576.49 g/mol. Its IUPAC name is 3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID10120867
Molecular FormulaC30H30BrN3O4
Molecular Weight576.49 g/mol
Exact Mass575.14
IUPAC Name3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cccc(Br)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H30BrN3O4/c31-25-7-4-8-26(19-25)33-30(38)34(27-15-13-23(14-16-27)22-5-2-1-3-6-22)20-21-9-11-24(12-10-21)29(37)32-18-17-28(35)36/h4-5,7-16,19H,1-3,6,17-18,20H2,(H,32,37)(H,33,38)(H,35,36)
InChIKeyPRQQSXATPYFLGS-UHFFFAOYSA-N
XLogP6.85
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.49
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane
CID 161429632
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 87417368
(2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062525
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584917
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584906
3-[[4-[[4-cyclohexyl-N-[(3-hydroxyphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142140685
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 67489166
3-[[4-[[4-cyclohexyl-N-[(3-iodophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10232868
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526617
3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 20637044
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid
CID 67765482
3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 67765451

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid (CID 10120867) is 3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cccc(Br)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is PRQQSXATPYFLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN3O4/c31-25-7-4-8-26(19-25)33-30(38)34(27-15-13-23(14-16-27)22-5-2-1-3-6-22)20-21-9-11-24(12-10-21)29(37)32-18-17-28(35)36/h4-5,7-16,19H,1-3,6,17-18,20H2,(H,32,37)(H,33,38)(H,35,36).
What are the key properties of 3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 576.49 g/mol, XLogP of 6.85, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10120867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).