3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid

C27H33Cl2N3O4 — CID 22502334

IUPAC3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCC1CC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2)CC(C)(C)C1
InChIInChI=1S/C27H33Cl2N3O4/c1-17-10-23(15-27(2,3)14-17)32(26(36)31-22-12-20(28)11-21(29)13-22)16-18-4-6-19(7-5-18)25(35)30-9-8-24(33)34/h4-7,11-13,17,23H,8-10,14-16H2,1-3H3,(H,30,35)(H,31,36)(H,33,34)
InChIKeyPGEYIMAQTLZILY-UHFFFAOYSA-N
MW534.48 g/mol
LogP6.45
Rot. Bonds8

About 3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22502334) has the molecular formula C27H33Cl2N3O4 and a molecular weight of 534.48 g/mol. Its IUPAC name is 3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID22502334
Molecular FormulaC27H33Cl2N3O4
Molecular Weight534.48 g/mol
Exact Mass533.18
IUPAC Name3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCC1CC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2)CC(C)(C)C1
InChIInChI=1S/C27H33Cl2N3O4/c1-17-10-23(15-27(2,3)14-17)32(26(36)31-22-12-20(28)11-21(29)13-22)16-18-4-6-19(7-5-18)25(35)30-9-8-24(33)34/h4-7,11-13,17,23H,8-10,14-16H2,1-3H3,(H,30,35)(H,31,36)(H,33,34)
InChIKeyPGEYIMAQTLZILY-UHFFFAOYSA-N
XLogP6.45
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-[4-(1-iodo-2-methylpropan-2-yl)cyclohexyl]amino]methyl]benzoyl]amino]propanoic acid
CID 154532665
3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18347005
3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 10231994
3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 10231455
3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 23549606
3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 59122996
4-N-(3,5-dichlorophenyl)-1-N-propylbenzene-1,4-dicarboxamide
CID 109043049
3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 67487597
3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 18347008
2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid
CID 65057695
3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid
CID 59032279

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid (CID 22502334) is 3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid is CC1CC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2)CC(C)(C)C1.
What is the InChIKey of 3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is PGEYIMAQTLZILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O4/c1-17-10-23(15-27(2,3)14-17)32(26(36)31-22-12-20(28)11-21(29)13-22)16-18-4-6-19(7-5-18)25(35)30-9-8-24(33)34/h4-7,11-13,17,23H,8-10,14-16H2,1-3H3,(H,30,35)(H,31,36)(H,33,34).
What are the key properties of 3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 534.48 g/mol, XLogP of 6.45, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22502334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).