S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate

C31H48NO5PS — CID 142182662

About S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate

S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate (PubChem CID 142182662) has the molecular formula C31H48NO5PS and a molecular weight of 577.77 g/mol. Its IUPAC name is S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate.

Molecular Properties

• Compound Name: S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate
• PubChem CID: 142182662
• Molecular Formula: C31H48NO5PS
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.30
• IUPAC Name: S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate
• SMILES: C=C(O)[C@@H]1CC(C2CCCCC2)CN1C(=O)CP(=O)(CCCCc1ccccc1)OC(SC(=O)CC)C(C)C
• InChI: InChI=1S/C31H48NO5PS/c1-5-30(35)39-31(23(2)3)37-38(36,19-13-12-16-25-14-8-6-9-15-25)22-29(34)32-21-27(20-28(32)24(4)33)26-17-10-7-11-18-26/h6,8-9,14-15,23,26-28,31,33H,4-5,7,10-13,16-22H2,1-3H3/t27?,28-,31?,38?/m0/s1
• InChIKey: SYFMJNWSUYIWKC-HCLQNIDZSA-N
• XLogP: 7.82
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate?

The IUPAC name of S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate (CID 142182662) is S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate.

What is the SMILES notation for S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate?

The canonical SMILES for S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate is C=C(O)[C@@H]1CC(C2CCCCC2)CN1C(=O)CP(=O)(CCCCc1ccccc1)OC(SC(=O)CC)C(C)C.

What is the InChIKey of S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate?

The InChIKey is SYFMJNWSUYIWKC-HCLQNIDZSA-N. The full InChI is InChI=1S/C31H48NO5PS/c1-5-30(35)39-31(23(2)3)37-38(36,19-13-12-16-25-14-8-6-9-15-25)22-29(34)32-21-27(20-28(32)24(4)33)26-17-10-7-11-18-26/h6,8-9,14-15,23,26-28,31,33H,4-5,7,10-13,16-22H2,1-3H3/t27?,28-,31?,38?/m0/s1.

What are the key properties of S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate?

S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate has a molecular weight of 577.77 g/mol, XLogP of 7.82, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate is sourced from PubChem (CID 142182662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).