3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid

C29H36N2O3S — CID 70870261

IUPAC3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid
SMILESCCCCCC(C)C(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1cc(-c2ccccc2)sc1C
InChIInChI=1S/C29H36N2O3S/c1-4-5-7-10-20(2)28(25-19-26(35-21(25)3)22-11-8-6-9-12-22)31-24-15-13-23(14-16-24)29(34)30-18-17-27(32)33/h6,8-9,11-16,19-20,28,31H,4-5,7,10,17-18H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyPAEIGFCSULSHIF-UHFFFAOYSA-N
MW492.69 g/mol
LogP7.30
Rot. Bonds13

About 3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid (PubChem CID 70870261) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is 3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid
PubChem CID70870261
Molecular FormulaC29H36N2O3S
Molecular Weight492.69 g/mol
Exact Mass492.24
IUPAC Name3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid
SMILESCCCCCC(C)C(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1cc(-c2ccccc2)sc1C
InChIInChI=1S/C29H36N2O3S/c1-4-5-7-10-20(2)28(25-19-26(35-21(25)3)22-11-8-6-9-12-22)31-24-15-13-23(14-16-24)29(34)30-18-17-27(32)33/h6,8-9,11-16,19-20,28,31H,4-5,7,10,17-18H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyPAEIGFCSULSHIF-UHFFFAOYSA-N
XLogP7.30
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 152823886
3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 59529431
3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid
CID 66777562
3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309
3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
CID 11501554
3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146239959
3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid
CID 143799638
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid
CID 146224351
N-butyl-4-phenylbenzamide
CID 3637649
N-ethyl-4-(heptan-2-ylamino)benzamide
CID 43728460
3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 11606197

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid (CID 70870261) is 3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid is CCCCCC(C)C(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1cc(-c2ccccc2)sc1C.
What is the InChIKey of 3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is PAEIGFCSULSHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3S/c1-4-5-7-10-20(2)28(25-19-26(35-21(25)3)22-11-8-6-9-12-22)31-24-15-13-23(14-16-24)29(34)30-18-17-27(32)33/h6,8-9,11-16,19-20,28,31H,4-5,7,10,17-18H2,1-3H3,(H,30,34)(H,32,33).
What are the key properties of 3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 492.69 g/mol, XLogP of 7.30, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70870261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).