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

C32H37N3O4 — CID 161429632

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane
SMILESC.Cc1cccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1
InChIInChI=1S/C31H33N3O4.CH4/c1-22-6-5-9-27(20-22)33-31(38)34(28-16-14-25(15-17-28)24-7-3-2-4-8-24)21-23-10-12-26(13-11-23)30(37)32-19-18-29(35)36;/h5-7,9-17,20H,2-4,8,18-19,21H2,1H3,(H,32,37)(H,33,38)(H,35,36);1H4
InChIKeyVXVKLJSOAIFEEE-UHFFFAOYSA-N
MW527.67 g/mol
LogP7.03
Rot. Bonds9

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

3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane (PubChem CID 161429632) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane
PubChem CID161429632
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane
SMILESC.Cc1cccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1
InChIInChI=1S/C31H33N3O4.CH4/c1-22-6-5-9-27(20-22)33-31(38)34(28-16-14-25(15-17-28)24-7-3-2-4-8-24)21-23-10-12-26(13-11-23)30(37)32-19-18-29(35)36;/h5-7,9-17,20H,2-4,8,18-19,21H2,1H3,(H,32,37)(H,33,38)(H,35,36);1H4
InChIKeyVXVKLJSOAIFEEE-UHFFFAOYSA-N
XLogP7.03
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
CID 10120867
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
3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate
CID 87417369
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
(2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062525
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid
CID 67765482
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062492
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584906
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584917
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-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 18347014

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane (CID 161429632) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane is C.Cc1cccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane?
The InChIKey is VXVKLJSOAIFEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4.CH4/c1-22-6-5-9-27(20-22)33-31(38)34(28-16-14-25(15-17-28)24-7-3-2-4-8-24)21-23-10-12-26(13-11-23)30(37)32-19-18-29(35)36;/h5-7,9-17,20H,2-4,8,18-19,21H2,1H3,(H,32,37)(H,33,38)(H,35,36);1H4.
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane?
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane has a molecular weight of 527.67 g/mol, XLogP of 7.03, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane is sourced from PubChem (CID 161429632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).