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

C21H26N2O5S — CID 98300402

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

(1S,2R,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98300402) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 98300402
• Molecular Formula: C21H26N2O5S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.16
• IUPAC Name: (1S,2R,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: O=C(NC1CCCC1)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2O3)sc2c1CCC2
• InChI: InChI=1S/C21H26N2O5S/c24-18(22-10-4-1-2-5-10)15-11-6-3-7-14(11)29-20(15)23-19(25)16-12-8-9-13(28-12)17(16)21(26)27/h10,12-13,16-17H,1-9H2,(H,22,24)(H,23,25)(H,26,27)/t12-,13-,16+,17-/m0/s1
• InChIKey: BPFSYJSIHHQYFS-CLROSIBMSA-N
• XLogP: 2.73
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1S,2R,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98300402) is (1S,2R,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-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,2R,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (1S,2R,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(NC1CCCC1)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2O3)sc2c1CCC2.

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

The InChIKey is BPFSYJSIHHQYFS-CLROSIBMSA-N. The full InChI is InChI=1S/C21H26N2O5S/c24-18(22-10-4-1-2-5-10)15-11-6-3-7-14(11)29-20(15)23-19(25)16-12-8-9-13(28-12)17(16)21(26)27/h10,12-13,16-17H,1-9H2,(H,22,24)(H,23,25)(H,26,27)/t12-,13-,16+,17-/m0/s1.

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

(1S,2R,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 418.52 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98300402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).