(2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide

C44H67F3N4O7S — CID 58363281

IUPAC(2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)C(NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C44H67F3N4O7S/c1-9-29-23-41(29,38(56)49-59(57,58)44(45,46)47)25-34(53)32-24-43(40(7,8)42(43)19-15-20-42)26-51(32)37(55)30(39(4,5)6)22-33(52)35(28-16-11-10-12-17-28)48-36(54)31-18-13-14-21-50(31)27(2)3/h9,27-32,35H,1,10-26H2,2-8H3,(H,48,54)(H,49,56)/t29-,30-,31+,32+,35?,41-,43-/m1/s1
InChIKeyIOFWSBRHCZMXFI-DFICURHLSA-N
MW853.10 g/mol
LogP6.85
Rot. Bonds14

About (2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide

(2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 58363281) has the molecular formula C44H67F3N4O7S and a molecular weight of 853.10 g/mol. Its IUPAC name is (2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID58363281
Molecular FormulaC44H67F3N4O7S
Molecular Weight853.10 g/mol
Exact Mass852.47
IUPAC Name(2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)C(NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C44H67F3N4O7S/c1-9-29-23-41(29,38(56)49-59(57,58)44(45,46)47)25-34(53)32-24-43(40(7,8)42(43)19-15-20-42)26-51(32)37(55)30(39(4,5)6)22-33(52)35(28-16-11-10-12-17-28)48-36(54)31-18-13-14-21-50(31)27(2)3/h9,27-32,35H,1,10-26H2,2-8H3,(H,48,54)(H,49,56)/t29-,30-,31+,32+,35?,41-,43-/m1/s1
InChIKeyIOFWSBRHCZMXFI-DFICURHLSA-N
XLogP6.85
TPSA150.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.10
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide (CID 58363281) is (2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-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(NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide?
The InChIKey is IOFWSBRHCZMXFI-DFICURHLSA-N. The full InChI is InChI=1S/C44H67F3N4O7S/c1-9-29-23-41(29,38(56)49-59(57,58)44(45,46)47)25-34(53)32-24-43(40(7,8)42(43)19-15-20-42)26-51(32)37(55)30(39(4,5)6)22-33(52)35(28-16-11-10-12-17-28)48-36(54)31-18-13-14-21-50(31)27(2)3/h9,27-32,35H,1,10-26H2,2-8H3,(H,48,54)(H,49,56)/t29-,30-,31+,32+,35?,41-,43-/m1/s1.
What are the key properties of (2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide?
(2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 853.10 g/mol, XLogP of 6.85, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(trifluoromethylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 58363281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).