3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid

C31H32F5NO6S — CID 146694991

About 3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid

3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid (PubChem CID 146694991) has the molecular formula C31H32F5NO6S and a molecular weight of 641.66 g/mol. Its IUPAC name is 3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid
• PubChem CID: 146694991
• Molecular Formula: C31H32F5NO6S
• Molecular Weight: 641.66 g/mol
• Exact Mass: 641.19
• IUPAC Name: 3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid
• SMILES: CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](CC(=O)[C@H]3CC(=O)N(CCC(=O)O)C3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C31H32F5NO6S/c1-29(33,31(34,35)36)21-3-9-25-18(14-21)2-8-24-19(15-26(38)20-16-27(39)37(17-20)13-11-28(40)41)10-12-30(24,25)44(42,43)23-6-4-22(32)5-7-23/h3-7,9,14,19-20,24H,2,8,10-13,15-17H2,1H3,(H,40,41)/t19-,20-,24-,29?,30-/m0/s1
• InChIKey: QNXZLUPFIXQRNP-YEPDOAHMSA-N
• XLogP: 5.50
• TPSA: 108.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.66
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid (CID 146694991) is 3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid is CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](CC(=O)[C@H]3CC(=O)N(CCC(=O)O)C3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of 3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid?

The InChIKey is QNXZLUPFIXQRNP-YEPDOAHMSA-N. The full InChI is InChI=1S/C31H32F5NO6S/c1-29(33,31(34,35)36)21-3-9-25-18(14-21)2-8-24-19(15-26(38)20-16-27(39)37(17-20)13-11-28(40)41)10-12-30(24,25)44(42,43)23-6-4-22(32)5-7-23/h3-7,9,14,19-20,24H,2,8,10-13,15-17H2,1H3,(H,40,41)/t19-,20-,24-,29?,30-/m0/s1.

What are the key properties of 3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid?

3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid has a molecular weight of 641.66 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 146694991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).