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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[(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
SMILESCC(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
InChIInChI=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
InChIKeyQNXZLUPFIXQRNP-YEPDOAHMSA-N
MW641.66 g/mol
LogP5.50
Rot. Bonds9
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).
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Sources
- PubChem CID 146694991 — identifiers, structure, computed properties (public domain)
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