3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid

C28H38N4O4 — CID 89175958

IUPAC3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(N)cc2)CC1
InChIInChI=1S/C28H38N4O4/c1-28(2,3)21-8-14-24(15-9-21)32(27(36)31-23-12-10-22(29)11-13-23)18-19-4-6-20(7-5-19)26(35)30-17-16-25(33)34/h4-7,10-13,21,24H,8-9,14-18,29H2,1-3H3,(H,30,35)(H,31,36)(H,33,34)
InChIKeyCJJKXUQVYDALEM-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.11
Rot. Bonds8

About 3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 89175958) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID89175958
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Name3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(N)cc2)CC1
InChIInChI=1S/C28H38N4O4/c1-28(2,3)21-8-14-24(15-9-21)32(27(36)31-23-12-10-22(29)11-13-23)18-19-4-6-20(7-5-19)26(35)30-17-16-25(33)34/h4-7,10-13,21,24H,8-9,14-18,29H2,1-3H3,(H,30,35)(H,31,36)(H,33,34)
InChIKeyCJJKXUQVYDALEM-UHFFFAOYSA-N
XLogP5.11
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 23549606
3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid
CID 68909002
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
(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062517
3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 10231455
3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 20584971
4-[[(4-tert-butylcyclohexyl)-[(3,5-dibromophenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid;4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-cyclohexyl-N-[(3,5-dimethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 158825300
3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 59122996
ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate
CID 23550127
3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 10231994
3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 67487597

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid (CID 89175958) is 3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(N)cc2)CC1.
What is the InChIKey of 3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is CJJKXUQVYDALEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-28(2,3)21-8-14-24(15-9-21)32(27(36)31-23-12-10-22(29)11-13-23)18-19-4-6-20(7-5-19)26(35)30-17-16-25(33)34/h4-7,10-13,21,24H,8-9,14-18,29H2,1-3H3,(H,30,35)(H,31,36)(H,33,34).
What are the key properties of 3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 494.64 g/mol, XLogP of 5.11, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 89175958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).