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

C35H40N4O4 — CID 22501837

IUPAC3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(NC(=O)Nc2ccc(-c3ccc(C#N)cc3)cc2)c2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C35H40N4O4/c1-35(2,3)29-16-12-27(13-17-29)32(26-8-10-28(11-9-26)33(42)37-21-20-31(40)41)39-34(43)38-30-18-14-25(15-19-30)24-6-4-23(22-36)5-7-24/h4-11,14-15,18-19,27,29,32H,12-13,16-17,20-21H2,1-3H3,(H,37,42)(H,40,41)(H2,38,39,43)
InChIKeyNGBAATWYCKKTGC-UHFFFAOYSA-N
MW580.73 g/mol
LogP7.15
Rot. Bonds9

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

3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22501837) 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]carbamoylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID22501837
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Name3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(NC(=O)Nc2ccc(-c3ccc(C#N)cc3)cc2)c2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C35H40N4O4/c1-35(2,3)29-16-12-27(13-17-29)32(26-8-10-28(11-9-26)33(42)37-21-20-31(40)41)39-34(43)38-30-18-14-25(15-19-30)24-6-4-23(22-36)5-7-24/h4-11,14-15,18-19,27,29,32H,12-13,16-17,20-21H2,1-3H3,(H,37,42)(H,40,41)(H2,38,39,43)
InChIKeyNGBAATWYCKKTGC-UHFFFAOYSA-N
XLogP7.15
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501917
3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502089
3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 23549606
3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid
CID 22502343
3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502054
3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502092
3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid
CID 68909087
N-[(4-cyanophenyl)methyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 60506191
4-[4-[(4-cyanobenzoyl)amino]phenyl]-4-nitrosobutanoic acid
CID 91349117
2-[(4-cyanophenyl)carbamoylamino]-2-cyclopropylacetic acid
CID 62695579
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (CID 22501837) is 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(C(NC(=O)Nc2ccc(-c3ccc(C#N)cc3)cc2)c2ccc(C(=O)NCCC(=O)O)cc2)CC1.
What is the InChIKey of 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is NGBAATWYCKKTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-35(2,3)29-16-12-27(13-17-29)32(26-8-10-28(11-9-26)33(42)37-21-20-31(40)41)39-34(43)38-30-18-14-25(15-19-30)24-6-4-23(22-36)5-7-24/h4-11,14-15,18-19,27,29,32H,12-13,16-17,20-21H2,1-3H3,(H,37,42)(H,40,41)(H2,38,39,43).
What are the key properties of 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 580.73 g/mol, XLogP of 7.15, 9 rotatable bonds, 4 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]carbamoylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22501837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).