(2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid

C45H65F2NO6S — CID 158274529

About (2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid

(2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid (PubChem CID 158274529) has the molecular formula C45H65F2NO6S and a molecular weight of 786.08 g/mol. Its IUPAC name is (2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid
• PubChem CID: 158274529
• Molecular Formula: C45H65F2NO6S
• Molecular Weight: 786.08 g/mol
• Exact Mass: 785.45
• IUPAC Name: (2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid
• SMILES: CCCCCCCC(F)(F)CCCCCCC=C[C@](C(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C)(C(C)(C)C)[C@@](O)(CCOC)C(=O)O
• InChI: InChI=1S/C45H65F2NO6S/c1-8-9-10-13-22-29-42(46,47)30-23-14-11-12-15-24-31-43(41(4,5)6,44(52,39(50)51)32-33-53-7)38(49)48-37(34(2)3)45(54-40(48)55,35-25-18-16-19-26-35)36-27-20-17-21-28-36/h16-21,24-28,31,34,37,52H,8-15,22-23,29-30,32-33H2,1-7H3,(H,50,51)/t37-,43-,44+/m0/s1
• InChIKey: JYKRLILYNGBZHQ-CNCNVOIDSA-N
• XLogP: 10.88
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.08
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid?

The IUPAC name of (2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid (CID 158274529) is (2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid.

What is the SMILES notation for (2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid?

The canonical SMILES for (2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid is CCCCCCCC(F)(F)CCCCCCC=C[C@](C(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C)(C(C)(C)C)[C@@](O)(CCOC)C(=O)O.

What is the InChIKey of (2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid?

The InChIKey is JYKRLILYNGBZHQ-CNCNVOIDSA-N. The full InChI is InChI=1S/C45H65F2NO6S/c1-8-9-10-13-22-29-42(46,47)30-23-14-11-12-15-24-31-43(41(4,5)6,44(52,39(50)51)32-33-53-7)38(49)48-37(34(2)3)45(54-40(48)55,35-25-18-16-19-26-35)36-27-20-17-21-28-36/h16-21,24-28,31,34,37,52H,8-15,22-23,29-30,32-33H2,1-7H3,(H,50,51)/t37-,43-,44+/m0/s1.

What are the key properties of (2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid?

(2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid has a molecular weight of 786.08 g/mol, XLogP of 10.88, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid is sourced from PubChem (CID 158274529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).