3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid

C28H39N3O4S — CID 22502343

IUPAC3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(NC(=O)NCCc2cccs2)c2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C28H39N3O4S/c1-28(2,3)22-12-10-20(11-13-22)25(31-27(35)30-16-14-23-5-4-18-36-23)19-6-8-21(9-7-19)26(34)29-17-15-24(32)33/h4-9,18,20,22,25H,10-17H2,1-3H3,(H,29,34)(H,32,33)(H2,30,31,35)
InChIKeyVEQMGZVLMCHFHG-UHFFFAOYSA-N
MW513.70 g/mol
LogP5.39
Rot. Bonds10

About 3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid (PubChem CID 22502343) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is 3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid
PubChem CID22502343
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Name3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(NC(=O)NCCc2cccs2)c2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C28H39N3O4S/c1-28(2,3)22-12-10-20(11-13-22)25(31-27(35)30-16-14-23-5-4-18-36-23)19-6-8-21(9-7-19)26(34)29-17-15-24(32)33/h4-9,18,20,22,25H,10-17H2,1-3H3,(H,29,34)(H,32,33)(H2,30,31,35)
InChIKeyVEQMGZVLMCHFHG-UHFFFAOYSA-N
XLogP5.39
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid (CID 22502343) is 3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(C(NC(=O)NCCc2cccs2)c2ccc(C(=O)NCCC(=O)O)cc2)CC1.
What is the InChIKey of 3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is VEQMGZVLMCHFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-28(2,3)22-12-10-20(11-13-22)25(31-27(35)30-16-14-23-5-4-18-36-23)19-6-8-21(9-7-19)26(34)29-17-15-24(32)33/h4-9,18,20,22,25H,10-17H2,1-3H3,(H,29,34)(H,32,33)(H2,30,31,35).
What are the key properties of 3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid?
3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 513.70 g/mol, XLogP of 5.39, 10 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)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22502343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).