(2S)-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-propan-2-ylpiperidine-2-carboxamide

C44H70N4O7S — CID 58509973

About (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-propan-2-ylpiperidine-2-carboxamide

(2S)-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 58509973) has the molecular formula C44H70N4O7S and a molecular weight of 799.13 g/mol. Its IUPAC name is (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 58509973
• Molecular Formula: C44H70N4O7S
• Molecular Weight: 799.13 g/mol
• Exact Mass: 798.50
• IUPAC Name: (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H70N4O7S/c1-12-28-23-42(28,38(53)46-56(54,55)29-17-18-29)25-34(50)32-24-44(41(10,11)43(44)19-15-20-43)26-48(32)37(52)30(39(4,5)6)22-33(49)35(40(7,8)9)45-36(51)31-16-13-14-21-47(31)27(2)3/h12,27-32,35H,1,13-26H2,2-11H3,(H,45,51)(H,46,53)/t28-,30-,31+,32+,35-,42-,44-/m1/s1
• InChIKey: VDHSEYYYMNDVAW-MGONVYKTSA-N
• XLogP: 5.96
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.13
LogP ≤ 5	5.96
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 (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 58509973) is (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-propan-2-ylpiperidine-2-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is VDHSEYYYMNDVAW-MGONVYKTSA-N. The full InChI is InChI=1S/C44H70N4O7S/c1-12-28-23-42(28,38(53)46-56(54,55)29-17-18-29)25-34(50)32-24-44(41(10,11)43(44)19-15-20-43)26-48(32)37(52)30(39(4,5)6)22-33(49)35(40(7,8)9)45-36(51)31-16-13-14-21-47(31)27(2)3/h12,27-32,35H,1,13-26H2,2-11H3,(H,45,51)(H,46,53)/t28-,30-,31+,32+,35-,42-,44-/m1/s1.

What are the key properties of (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-propan-2-ylpiperidine-2-carboxamide?

(2S)-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 799.13 g/mol, XLogP of 5.96, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 58509973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).