S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate

C38H58F2N4O4S — CID 87220210

About S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate

S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate (PubChem CID 87220210) has the molecular formula C38H58F2N4O4S and a molecular weight of 704.97 g/mol. Its IUPAC name is S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate.

Molecular Properties

• Compound Name: S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate
• PubChem CID: 87220210
• Molecular Formula: C38H58F2N4O4S
• Molecular Weight: 704.97 g/mol
• Exact Mass: 704.41
• IUPAC Name: S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate
• SMILES: CCN(C)C(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)CSC(C)=O)C2CCC(C)(C)CC2)CN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
• InChI: InChI=1S/C38H58F2N4O4S/c1-11-41(10)34(47)32-19-27(44(26-14-16-37(6,7)17-15-26)35(48)38(8,9)23-49-24(2)45)20-43(32)33(46)30-22-42(36(3,4)5)21-29(30)28-13-12-25(39)18-31(28)40/h12-13,18,26-27,29-30,32H,11,14-17,19-23H2,1-10H3/t27-,29-,30+,32-/m0/s1
• InChIKey: BOFRIYVBEWZRQE-UMGNPTPLSA-N
• XLogP: 6.33
• TPSA: 81.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.97
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate?

The IUPAC name of S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate (CID 87220210) is S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate.

What is the SMILES notation for S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate?

The canonical SMILES for S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate is CCN(C)C(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)CSC(C)=O)C2CCC(C)(C)CC2)CN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.

What is the InChIKey of S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate?

The InChIKey is BOFRIYVBEWZRQE-UMGNPTPLSA-N. The full InChI is InChI=1S/C38H58F2N4O4S/c1-11-41(10)34(47)32-19-27(44(26-14-16-37(6,7)17-15-26)35(48)38(8,9)23-49-24(2)45)20-43(32)33(46)30-22-42(36(3,4)5)21-29(30)28-13-12-25(39)18-31(28)40/h12-13,18,26-27,29-30,32H,11,14-17,19-23H2,1-10H3/t27-,29-,30+,32-/m0/s1.

What are the key properties of S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate?

S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate has a molecular weight of 704.97 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 87220210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).