3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide

C46H69N5O7S — CID 58363328

IUPAC3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)C(NC(=O)c1cc(C(C)(C)C)nn1C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C46H69N5O7S/c1-11-29-24-44(29,40(56)49-59(57,58)30-18-19-30)26-35(53)33-25-46(43(8,9)45(46)20-15-21-45)27-51(33)39(55)31(41(2,3)4)22-34(52)37(28-16-13-12-14-17-28)47-38(54)32-23-36(42(5,6)7)48-50(32)10/h11,23,28-31,33,37H,1,12-22,24-27H2,2-10H3,(H,47,54)(H,49,56)/t29-,31-,33+,37?,44-,46-/m1/s1
InChIKeyLHNJUJYNEIGNGN-OUMADULNSA-N
MW836.15 g/mol
LogP6.58
Rot. Bonds14

About 3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide (PubChem CID 58363328) has the molecular formula C46H69N5O7S and a molecular weight of 836.15 g/mol. Its IUPAC name is 3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide
PubChem CID58363328
Molecular FormulaC46H69N5O7S
Molecular Weight836.15 g/mol
Exact Mass835.49
IUPAC Name3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)C(NC(=O)c1cc(C(C)(C)C)nn1C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C46H69N5O7S/c1-11-29-24-44(29,40(56)49-59(57,58)30-18-19-30)26-35(53)33-25-46(43(8,9)45(46)20-15-21-45)27-51(33)39(55)31(41(2,3)4)22-34(52)37(28-16-13-12-14-17-28)47-38(54)32-23-36(42(5,6)7)48-50(32)10/h11,23,28-31,33,37H,1,12-22,24-27H2,2-10H3,(H,47,54)(H,49,56)/t29-,31-,33+,37?,44-,46-/m1/s1
InChIKeyLHNJUJYNEIGNGN-OUMADULNSA-N
XLogP6.58
TPSA164.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.15
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide (CID 58363328) is 3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-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)c1cc(C(C)(C)C)nn1C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is LHNJUJYNEIGNGN-OUMADULNSA-N. The full InChI is InChI=1S/C46H69N5O7S/c1-11-29-24-44(29,40(56)49-59(57,58)30-18-19-30)26-35(53)33-25-46(43(8,9)45(46)20-15-21-45)27-51(33)39(55)31(41(2,3)4)22-34(52)37(28-16-13-12-14-17-28)47-38(54)32-23-36(42(5,6)7)48-50(32)10/h11,23,28-31,33,37H,1,12-22,24-27H2,2-10H3,(H,47,54)(H,49,56)/t29-,31-,33+,37?,44-,46-/m1/s1.
What are the key properties of 3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 836.15 g/mol, XLogP of 6.58, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 58363328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).