1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid

C30H33ClN2O3 — CID 67538564

IUPAC1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid
SMILESCC[C@@H](CNc1cccc(-c2cc(C)c(C(=O)NC3(C(=O)O)CC3)c(C)c2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C30H33ClN2O3/c1-5-21(23-9-10-26(31)18(2)13-23)17-32-25-8-6-7-22(16-25)24-14-19(3)27(20(4)15-24)28(34)33-30(11-12-30)29(35)36/h6-10,13-16,21,32H,5,11-12,17H2,1-4H3,(H,33,34)(H,35,36)/t21-/m0/s1
InChIKeyWYDICFXGXXGITM-NRFANRHFSA-N
MW505.06 g/mol
LogP6.88
Rot. Bonds9

About 1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid

1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 67538564) has the molecular formula C30H33ClN2O3 and a molecular weight of 505.06 g/mol. Its IUPAC name is 1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid
PubChem CID67538564
Molecular FormulaC30H33ClN2O3
Molecular Weight505.06 g/mol
Exact Mass504.22
IUPAC Name1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid
SMILESCC[C@@H](CNc1cccc(-c2cc(C)c(C(=O)NC3(C(=O)O)CC3)c(C)c2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C30H33ClN2O3/c1-5-21(23-9-10-26(31)18(2)13-23)17-32-25-8-6-7-22(16-25)24-14-19(3)27(20(4)15-24)28(34)33-30(11-12-30)29(35)36/h6-10,13-16,21,32H,5,11-12,17H2,1-4H3,(H,33,34)(H,35,36)/t21-/m0/s1
InChIKeyWYDICFXGXXGITM-NRFANRHFSA-N
XLogP6.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.06
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CID 67538163
ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate
CID 59174234
1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid
CID 143638892
ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate
CID 59174244
2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CID 67538028
(2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid
CID 46701277
1-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]cyclopropane-1-carboxylic acid
CID 59393854
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid
CID 68548316
2-[[4-[3-(4-chloro-N-ethyl-3-methylanilino)phenyl]-2,6-dimethylbenzoyl]amino]-2-methylpropanoic acid
CID 67537777
1-[(2,4,6-trimethylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43341207
(2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid
CID 59393788
1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]cyclopropane-1-carboxylic acid
CID 65450765

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid (CID 67538564) is 1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid is CC[C@@H](CNc1cccc(-c2cc(C)c(C(=O)NC3(C(=O)O)CC3)c(C)c2)c1)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is WYDICFXGXXGITM-NRFANRHFSA-N. The full InChI is InChI=1S/C30H33ClN2O3/c1-5-21(23-9-10-26(31)18(2)13-23)17-32-25-8-6-7-22(16-25)24-14-19(3)27(20(4)15-24)28(34)33-30(11-12-30)29(35)36/h6-10,13-16,21,32H,5,11-12,17H2,1-4H3,(H,33,34)(H,35,36)/t21-/m0/s1.
What are the key properties of 1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid?
1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 505.06 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[[(2R)-2-(4-chloro-3-methylphenyl)butyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67538564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).