(5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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 89388772

IUPAC(5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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(NC(=O)Cn1nc(C)cc1C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIInChI=1S/C43H66N8O7S/c1-9-30-23-43(30,38(56)48-59(57,58)49-20-13-14-21-49)46-35(53)31-24-42(40(7,8)41(42)18-15-19-41)26-50(31)37(55)34(39(4,5)6)45-36(54)33(29-16-11-10-12-17-29)44-32(52)25-51-28(3)22-27(2)47-51/h9,22,29-31,33-34H,1,10-21,23-26H2,2-8H3,(H,44,52)(H,45,54)(H,46,53)(H,48,56)/t30-,31+,33?,34-,42-,43-/m1/s1
InChIKeyDAQVNZCLEDKUSD-RVQAVZHOSA-N
MW839.12 g/mol
LogP3.41
Rot. Bonds13

About (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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 89388772) has the molecular formula C43H66N8O7S and a molecular weight of 839.12 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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 CID89388772
Molecular FormulaC43H66N8O7S
Molecular Weight839.12 g/mol
Exact Mass838.48
IUPAC Name(5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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(NC(=O)Cn1nc(C)cc1C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIInChI=1S/C43H66N8O7S/c1-9-30-23-43(30,38(56)48-59(57,58)49-20-13-14-21-49)46-35(53)31-24-42(40(7,8)41(42)18-15-19-41)26-50(31)37(55)34(39(4,5)6)45-36(54)33(29-16-11-10-12-17-29)44-32(52)25-51-28(3)22-27(2)47-51/h9,22,29-31,33-34H,1,10-21,23-26H2,2-8H3,(H,44,52)(H,45,54)(H,46,53)(H,48,56)/t30-,31+,33?,34-,42-,43-/m1/s1
InChIKeyDAQVNZCLEDKUSD-RVQAVZHOSA-N
XLogP3.41
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 ≤ 53.41
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-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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 89388772) is (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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(NC(=O)Cn1nc(C)cc1C)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-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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 DAQVNZCLEDKUSD-RVQAVZHOSA-N. The full InChI is InChI=1S/C43H66N8O7S/c1-9-30-23-43(30,38(56)48-59(57,58)49-20-13-14-21-49)46-35(53)31-24-42(40(7,8)41(42)18-15-19-41)26-50(31)37(55)34(39(4,5)6)45-36(54)33(29-16-11-10-12-17-29)44-32(52)25-51-28(3)22-27(2)47-51/h9,22,29-31,33-34H,1,10-21,23-26H2,2-8H3,(H,44,52)(H,45,54)(H,46,53)(H,48,56)/t30-,31+,33?,34-,42-,43-/m1/s1.
What are the key properties of (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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 3.41, 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-[[2-cyclohexyl-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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 89388772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).