3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid

C29H32ClN3O3 — CID 142910972

IUPAC3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid
SMILESNc1ccc(C2CCCCC2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H32ClN3O3/c30-23-11-6-20(7-12-23)28(25-18-22(10-15-26(25)31)19-4-2-1-3-5-19)33-24-13-8-21(9-14-24)29(36)32-17-16-27(34)35/h6-15,18-19,28,33H,1-5,16-17,31H2,(H,32,36)(H,34,35)
InChIKeyRKANAQIOWVUPJH-UHFFFAOYSA-N
MW506.05 g/mol
LogP6.38
Rot. Bonds9

About 3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid (PubChem CID 142910972) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid
PubChem CID142910972
Molecular FormulaC29H32ClN3O3
Molecular Weight506.05 g/mol
Exact Mass505.21
IUPAC Name3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid
SMILESNc1ccc(C2CCCCC2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H32ClN3O3/c30-23-11-6-20(7-12-23)28(25-18-22(10-15-26(25)31)19-4-2-1-3-5-19)33-24-13-8-21(9-14-24)29(36)32-17-16-27(34)35/h6-15,18-19,28,33H,1-5,16-17,31H2,(H,32,36)(H,34,35)
InChIKeyRKANAQIOWVUPJH-UHFFFAOYSA-N
XLogP6.38
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[5-Chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid
CID 71059966
4-[(4-chlorobenzoyl)amino]-N-[4-(4-naphthalen-1-ylpiperidin-1-yl)butyl]benzamide
CID 10187162
3-[[4-[5-Chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid
CID 71060230
3-[4-([6-[Bis(4-chlorophenyl)methyl]-2-hydroxyquinolin-4-yl]amino)piperidin-1-yl]-3-oxopropanoic acid
CID 118323957
2-[2-[[3-[3-(Aminomethyl)-4-chlorophenyl]benzoyl]amino]phenyl]acetic acid
CID 162646617
N-(4-{[(4-chlorophenyl)acetyl]amino}benzoyl)-beta-alanine
CID 3665769
N-{4-[(diphenylacetyl)amino]benzoyl}-beta-alanine
CID 3665773
3-[[4-[2-(4-Tert-butylphenyl)-3-[4-(2,4-dichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 44304622
4-chloro-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524262
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]benzamide
CID 44532189
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide
CID 44532367
N-[4-(4-benzhydrylpiperidin-1-yl)butyl]-4-[(4-chlorobenzoyl)amino]benzamide
CID 44532370

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid (CID 142910972) is 3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid is Nc1ccc(C2CCCCC2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is RKANAQIOWVUPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c30-23-11-6-20(7-12-23)28(25-18-22(10-15-26(25)31)19-4-2-1-3-5-19)33-24-13-8-21(9-14-24)29(36)32-17-16-27(34)35/h6-15,18-19,28,33H,1-5,16-17,31H2,(H,32,36)(H,34,35).
What are the key properties of 3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 506.05 g/mol, XLogP of 6.38, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2-amino-5-cyclohexylphenyl)-(4-chlorophenyl)methyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142910972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).