N-[(3S,6S)-6-[(5R,8S)-8-[2-[2-ethenyl-1-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]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

C46H75N5O8S — CID 158109297

About N-[(3S,6S)-6-[(5R,8S)-8-[2-[2-ethenyl-1-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]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-[2-ethenyl-1-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]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 158109297) has the molecular formula C46H75N5O8S and a molecular weight of 858.20 g/mol. Its IUPAC name is N-[(3S,6S)-6-[(5R,8S)-8-[2-[2-ethenyl-1-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]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-[2-ethenyl-1-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]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: 158109297
• Molecular Formula: C46H75N5O8S
• Molecular Weight: 858.20 g/mol
• Exact Mass: 857.53
• IUPAC Name: N-[(3S,6S)-6-[(5R,8S)-8-[2-[2-ethenyl-1-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]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=CC1CC1(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(=O)(=O)N1CCC[C@H]1CO
• InChI: InChI=1S/C46H75N5O8S/c1-12-30-24-44(30,40(57)48-60(58,59)51-22-15-17-31(51)27-52)26-36(54)34-25-46(43(10,11)45(46)19-16-20-45)28-50(34)39(56)32(41(4,5)6)23-35(53)37(42(7,8)9)47-38(55)33-18-13-14-21-49(33)29(2)3/h12,29-34,37,52H,1,13-28H2,2-11H3,(H,47,55)(H,48,57)/t30?,31-,32+,33?,34-,37+,44?,46+/m0/s1
• InChIKey: FQFNOIBURNUXHN-OEVOVDMASA-N
• XLogP: 5.17
• TPSA: 173.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.20
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
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 N-[(3S,6S)-6-[(5R,8S)-8-[2-[2-ethenyl-1-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]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-[2-ethenyl-1-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]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 158109297) is N-[(3S,6S)-6-[(5R,8S)-8-[2-[2-ethenyl-1-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]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-[2-ethenyl-1-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]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-[2-ethenyl-1-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]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=CC1CC1(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(=O)(=O)N1CCC[C@H]1CO.

What is the InChIKey of N-[(3S,6S)-6-[(5R,8S)-8-[2-[2-ethenyl-1-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]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 FQFNOIBURNUXHN-OEVOVDMASA-N. The full InChI is InChI=1S/C46H75N5O8S/c1-12-30-24-44(30,40(57)48-60(58,59)51-22-15-17-31(51)27-52)26-36(54)34-25-46(43(10,11)45(46)19-16-20-45)28-50(34)39(56)32(41(4,5)6)23-35(53)37(42(7,8)9)47-38(55)33-18-13-14-21-49(33)29(2)3/h12,29-34,37,52H,1,13-28H2,2-11H3,(H,47,55)(H,48,57)/t30?,31-,32+,33?,34-,37+,44?,46+/m0/s1.

What are the key properties of N-[(3S,6S)-6-[(5R,8S)-8-[2-[2-ethenyl-1-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]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-[2-ethenyl-1-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]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 858.20 g/mol, XLogP of 5.17, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S)-6-[(5R,8S)-8-[2-[2-ethenyl-1-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]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 158109297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).