(1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C22H28N2O5S — CID 27527005

About (1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 27527005) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 27527005
• Molecular Formula: C22H28N2O5S
• Molecular Weight: 432.54 g/mol
• Exact Mass: 432.17
• IUPAC Name: (1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: O=C(NC1CCCCC1)c1c(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)sc2c1CCC2
• InChI: InChI=1S/C22H28N2O5S/c25-19(23-11-5-2-1-3-6-11)16-12-7-4-8-15(12)30-21(16)24-20(26)17-13-9-10-14(29-13)18(17)22(27)28/h11,13-14,17-18H,1-10H2,(H,23,25)(H,24,26)(H,27,28)/t13-,14+,17+,18-/m1/s1
• InChIKey: FCMMJIAODKQJRQ-IDCJVQTKSA-N
• XLogP: 3.12
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.54
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 27527005) is (1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for (1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(NC1CCCCC1)c1c(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)sc2c1CCC2.

What is the InChIKey of (1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is FCMMJIAODKQJRQ-IDCJVQTKSA-N. The full InChI is InChI=1S/C22H28N2O5S/c25-19(23-11-5-2-1-3-6-11)16-12-7-4-8-15(12)30-21(16)24-20(26)17-13-9-10-14(29-13)18(17)22(27)28/h11,13-14,17-18H,1-10H2,(H,23,25)(H,24,26)(H,27,28)/t13-,14+,17+,18-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

(1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 432.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 27527005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).