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

C35H40N4O4 — CID 23549606

IUPAC3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C35H40N4O4/c1-35(2,3)29-14-18-31(19-15-29)39(23-25-6-10-28(11-7-25)33(42)37-21-20-32(40)41)34(43)38-30-16-12-27(13-17-30)26-8-4-24(22-36)5-9-26/h4-13,16-17,29,31H,14-15,18-21,23H2,1-3H3,(H,37,42)(H,38,43)(H,40,41)
InChIKeySYOUVAQRGUHLHX-UHFFFAOYSA-N
MW580.73 g/mol
LogP7.07
Rot. Bonds9

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

3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 23549606) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is 3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID23549606
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Name3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C35H40N4O4/c1-35(2,3)29-14-18-31(19-15-29)39(23-25-6-10-28(11-7-25)33(42)37-21-20-32(40)41)34(43)38-30-16-12-27(13-17-30)26-8-4-24(22-36)5-9-26/h4-13,16-17,29,31H,14-15,18-21,23H2,1-3H3,(H,37,42)(H,38,43)(H,40,41)
InChIKeySYOUVAQRGUHLHX-UHFFFAOYSA-N
XLogP7.07
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]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-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501837
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-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 59122996
3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid
CID 68909002
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (CID 23549606) is 3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(-c3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is SYOUVAQRGUHLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-35(2,3)29-14-18-31(19-15-29)39(23-25-6-10-28(11-7-25)33(42)37-21-20-32(40)41)34(43)38-30-16-12-27(13-17-30)26-8-4-24(22-36)5-9-26/h4-13,16-17,29,31H,14-15,18-21,23H2,1-3H3,(H,37,42)(H,38,43)(H,40,41).
What are the key properties of 3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 580.73 g/mol, XLogP of 7.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 23549606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).