(1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide

C42H52N6O6S — CID 158813373

About (1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide

(1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (PubChem CID 158813373) has the molecular formula C42H52N6O6S and a molecular weight of 768.98 g/mol. Its IUPAC name is (1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 158813373
• Molecular Formula: C42H52N6O6S
• Molecular Weight: 768.98 g/mol
• Exact Mass: 768.37
• IUPAC Name: (1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=CC1C[C@]1(CC(=O)[C@@H]1C[C@@H](n2nc(-c3ccccc3)c(-c3ccccc3)n2)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H52N6O6S/c1-5-30-25-42(30,40(52)45-55(53,54)32-19-20-32)26-35(49)34-23-31(27-47(34)39(51)33(41(2,3)4)24-36(50)46-21-13-8-14-22-46)48-43-37(28-15-9-6-10-16-28)38(44-48)29-17-11-7-12-18-29/h5-7,9-12,15-18,30-34H,1,8,13-14,19-27H2,2-4H3,(H,45,52)/t30?,31-,33-,34+,42-/m1/s1
• InChIKey: IUYRDVVQGBWKPE-OSAQBLIDSA-N
• XLogP: 5.58
• TPSA: 151.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.98
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (CID 158813373) is (1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is C=CC1C[C@]1(CC(=O)[C@@H]1C[C@@H](n2nc(-c3ccccc3)c(-c3ccccc3)n2)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is IUYRDVVQGBWKPE-OSAQBLIDSA-N. The full InChI is InChI=1S/C42H52N6O6S/c1-5-30-25-42(30,40(52)45-55(53,54)32-19-20-32)26-35(49)34-23-31(27-47(34)39(51)33(41(2,3)4)24-36(50)46-21-13-8-14-22-46)48-43-37(28-15-9-6-10-16-28)38(44-48)29-17-11-7-12-18-29/h5-7,9-12,15-18,30-34H,1,8,13-14,19-27H2,2-4H3,(H,45,52)/t30?,31-,33-,34+,42-/m1/s1.

What are the key properties of (1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

(1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 768.98 g/mol, XLogP of 5.58, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 158813373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).