(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C43H66N8O7S — CID 59533260

IUPAC(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cc(CC)nn1C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIInChI=1S/C43H66N8O7S/c1-9-28-24-43(28,38(56)48-59(57,58)50-21-14-15-22-50)46-35(53)31-25-42(40(6,7)41(42)19-16-20-41)26-51(31)37(55)33(39(3,4)5)45-36(54)32(27-17-12-11-13-18-27)44-34(52)30-23-29(10-2)47-49(30)8/h9,23,27-28,31-33H,1,10-22,24-26H2,2-8H3,(H,44,52)(H,45,54)(H,46,53)(H,48,56)/t28-,31+,32+,33-,42-,43-/m1/s1
InChIKeyAQILAUSZMZFFOH-FZNZVDELSA-N
MW839.12 g/mol
LogP3.51
Rot. Bonds13

About (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59533260) has the molecular formula C43H66N8O7S and a molecular weight of 839.12 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

Compound Name(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
PubChem CID59533260
Molecular FormulaC43H66N8O7S
Molecular Weight839.12 g/mol
Exact Mass838.48
IUPAC Name(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cc(CC)nn1C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIInChI=1S/C43H66N8O7S/c1-9-28-24-43(28,38(56)48-59(57,58)50-21-14-15-22-50)46-35(53)31-25-42(40(6,7)41(42)19-16-20-41)26-51(31)37(55)33(39(3,4)5)45-36(54)32(27-17-12-11-13-18-27)44-34(52)30-23-29(10-2)47-49(30)8/h9,23,27-28,31-33H,1,10-22,24-26H2,2-8H3,(H,44,52)(H,45,54)(H,46,53)(H,48,56)/t28-,31+,32+,33-,42-,43-/m1/s1
InChIKeyAQILAUSZMZFFOH-FZNZVDELSA-N
XLogP3.51
TPSA191.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500839.12
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59533260) is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.
What is the SMILES notation for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The canonical SMILES for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cc(CC)nn1C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1.
What is the InChIKey of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The InChIKey is AQILAUSZMZFFOH-FZNZVDELSA-N. The full InChI is InChI=1S/C43H66N8O7S/c1-9-28-24-43(28,38(56)48-59(57,58)50-21-14-15-22-50)46-35(53)31-25-42(40(6,7)41(42)19-16-20-41)26-51(31)37(55)33(39(3,4)5)45-36(54)32(27-17-12-11-13-18-27)44-34(52)30-23-29(10-2)47-49(30)8/h9,23,27-28,31-33H,1,10-22,24-26H2,2-8H3,(H,44,52)(H,45,54)(H,46,53)(H,48,56)/t28-,31+,32+,33-,42-,43-/m1/s1.
What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 839.12 g/mol, XLogP of 3.51, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59533260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).