[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate

C41H52N4O8S — CID 162218463

About [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate

[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate (PubChem CID 162218463) has the molecular formula C41H52N4O8S and a molecular weight of 760.95 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate
• PubChem CID: 162218463
• Molecular Formula: C41H52N4O8S
• Molecular Weight: 760.95 g/mol
• Exact Mass: 760.35
• IUPAC Name: [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccc(-c3ccccc3)cc2)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H52N4O8S/c1-5-29-24-41(29,38(49)43-54(51,52)32-18-19-32)25-35(46)34-22-31(53-39(50)42-30-16-14-28(15-17-30)27-12-8-6-9-13-27)26-45(34)37(48)33(40(2,3)4)23-36(47)44-20-10-7-11-21-44/h5-6,8-9,12-17,29,31-34H,1,7,10-11,18-26H2,2-4H3,(H,42,50)(H,43,49)/t29-,31-,33-,34+,41-/m1/s1
• InChIKey: ZTUHNBKYGWKZIZ-AXWBTFDSSA-N
• XLogP: 5.70
• TPSA: 159.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.95
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate?

The IUPAC name of [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate (CID 162218463) is [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate.

What is the SMILES notation for [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate?

The canonical SMILES for [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccc(-c3ccccc3)cc2)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate?

The InChIKey is ZTUHNBKYGWKZIZ-AXWBTFDSSA-N. The full InChI is InChI=1S/C41H52N4O8S/c1-5-29-24-41(29,38(49)43-54(51,52)32-18-19-32)25-35(46)34-22-31(53-39(50)42-30-16-14-28(15-17-30)27-12-8-6-9-13-27)26-45(34)37(48)33(40(2,3)4)23-36(47)44-20-10-7-11-21-44/h5-6,8-9,12-17,29,31-34H,1,7,10-11,18-26H2,2-4H3,(H,42,50)(H,43,49)/t29-,31-,33-,34+,41-/m1/s1.

What are the key properties of [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate?

[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate has a molecular weight of 760.95 g/mol, XLogP of 5.70, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate is sourced from PubChem (CID 162218463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).