tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C92H112N4O16S2 — CID 159326234

About tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 159326234) has the molecular formula C92H112N4O16S2 and a molecular weight of 1594.05 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 159326234
• Molecular Formula: C92H112N4O16S2
• Molecular Weight: 1594.05 g/mol
• Exact Mass: 1592.75
• IUPAC Name: tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@](OCc2ccccc2)(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@H]1C[C@@](OCc2ccccc2)(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/2C46H56N2O8S/c2*1-8-34-26-45(34,42(52)47-57(53,54)36-23-24-36)28-39(49)38-27-46(55-29-31-15-11-9-12-16-31,35-21-19-33(20-22-35)32-17-13-10-14-18-32)30-48(38)41(51)37(43(2,3)4)25-40(50)56-44(5,6)7/h2*8-22,34,36-38H,1,23-30H2,2-7H3,(H,47,52)/t34-,37-,38+,45-,46+;34-,37-,38-,45-,46+/m11/s1
• InChIKey: LEJZSLRMJSJCIA-JLDLCCBDSA-N
• XLogP: 15.04
• TPSA: 272.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1594.05
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 159326234) is tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@](OCc2ccccc2)(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@H]1C[C@@](OCc2ccccc2)(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is LEJZSLRMJSJCIA-JLDLCCBDSA-N. The full InChI is InChI=1S/2C46H56N2O8S/c2*1-8-34-26-45(34,42(52)47-57(53,54)36-23-24-36)28-39(49)38-27-46(55-29-31-15-11-9-12-16-31,35-21-19-33(20-22-35)32-17-13-10-14-18-32)30-48(38)41(51)37(43(2,3)4)25-40(50)56-44(5,6)7/h2*8-22,34,36-38H,1,23-30H2,2-7H3,(H,47,52)/t34-,37-,38+,45-,46+;34-,37-,38-,45-,46+/m11/s1.

What are the key properties of tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 1594.05 g/mol, XLogP of 15.04, 30 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 159326234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).