(E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid

C40H57NO5S2 — CID 118157659

About (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid

(E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid (PubChem CID 118157659) has the molecular formula C40H57NO5S2 and a molecular weight of 696.03 g/mol. Its IUPAC name is (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid
• PubChem CID: 118157659
• Molecular Formula: C40H57NO5S2
• Molecular Weight: 696.03 g/mol
• Exact Mass: 695.37
• IUPAC Name: (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid
• SMILES: CCCCCCCSCCCCCC/C=C/[C@H](C(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C)[C@@](O)(CCC)C(=O)O
• InChI: InChI=1S/C40H57NO5S2/c1-5-7-8-12-21-29-48-30-22-13-10-9-11-20-27-34(39(45,28-6-2)37(43)44)36(42)41-35(31(3)4)40(46-38(41)47,32-23-16-14-17-24-32)33-25-18-15-19-26-33/h14-20,23-27,31,34-35,45H,5-13,21-22,28-30H2,1-4H3,(H,43,44)/b27-20+/t34-,35+,39+/m1/s1
• InChIKey: QWKXNRDHZSQNST-PPHWRJJQSA-N
• XLogP: 9.54
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.03
LogP ≤ 5	9.54
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 (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid?

The IUPAC name of (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid (CID 118157659) is (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid.

What is the SMILES notation for (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid?

The canonical SMILES for (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid is CCCCCCCSCCCCCC/C=C/[C@H](C(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C)[C@@](O)(CCC)C(=O)O.

What is the InChIKey of (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid?

The InChIKey is QWKXNRDHZSQNST-PPHWRJJQSA-N. The full InChI is InChI=1S/C40H57NO5S2/c1-5-7-8-12-21-29-48-30-22-13-10-9-11-20-27-34(39(45,28-6-2)37(43)44)36(42)41-35(31(3)4)40(46-38(41)47,32-23-16-14-17-24-32)33-25-18-15-19-26-33/h14-20,23-27,31,34-35,45H,5-13,21-22,28-30H2,1-4H3,(H,43,44)/b27-20+/t34-,35+,39+/m1/s1.

What are the key properties of (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid?

(E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid has a molecular weight of 696.03 g/mol, XLogP of 9.54, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid is sourced from PubChem (CID 118157659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).