N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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

C42H68N4O7S — CID 58363294

About N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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

N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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 58363294) has the molecular formula C42H68N4O7S and a molecular weight of 773.09 g/mol. Its IUPAC name is N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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: N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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: 58363294
• Molecular Formula: C42H68N4O7S
• Molecular Weight: 773.09 g/mol
• Exact Mass: 772.48
• IUPAC Name: N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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)C1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(C)(=O)=O
• InChI: InChI=1S/C42H68N4O7S/c1-13-27-22-40(27,36(51)44-54(12,52)53)24-32(48)30-23-42(39(10,11)41(42)18-16-19-41)25-46(30)35(50)28(37(4,5)6)21-31(47)33(38(7,8)9)43-34(49)29-17-14-15-20-45(29)26(2)3/h13,26-30,33H,1,14-25H2,2-12H3,(H,43,49)(H,44,51)/t27-,28-,29?,30+,33-,40-,42-/m1/s1
• InChIKey: PNIJOOQDGMRCBI-IWMNAZETSA-N
• XLogP: 5.43
• TPSA: 150.03 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	773.09
LogP ≤ 5	5.43
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 N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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 N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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 58363294) is N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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 N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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 N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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)C1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(C)(=O)=O.

What is the InChIKey of N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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 PNIJOOQDGMRCBI-IWMNAZETSA-N. The full InChI is InChI=1S/C42H68N4O7S/c1-13-27-22-40(27,36(51)44-54(12,52)53)24-32(48)30-23-42(39(10,11)41(42)18-16-19-41)25-46(30)35(50)28(37(4,5)6)21-31(47)33(38(7,8)9)43-34(49)29-17-14-15-20-45(29)26(2)3/h13,26-30,33H,1,14-25H2,2-12H3,(H,43,49)(H,44,51)/t27-,28-,29?,30+,33-,40-,42-/m1/s1.

What are the key properties of N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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?

N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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 773.09 g/mol, XLogP of 5.43, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]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 58363294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).