(5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C36H62N6O6S — CID 59533297

IUPAC(5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC
InChIInChI=1S/C36H62N6O6S/c1-9-24-20-36(24,31(46)40-49(47,48)41(10-2)11-3)39-28(43)25-21-35(33(7,8)34(35)18-15-19-34)22-42(25)30(45)27(32(4,5)6)38-29(44)26(37)23-16-13-12-14-17-23/h23-27H,9-22,37H2,1-8H3,(H,38,44)(H,39,43)(H,40,46)/t24-,25+,26+,27-,35-,36-/m1/s1
InChIKeyRULYXHUYJLDWMF-YGWYZCAOSA-N
MW706.99 g/mol
LogP3.21
Rot. Bonds12

About (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59533297) has the molecular formula C36H62N6O6S and a molecular weight of 706.99 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

Compound Name(5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
PubChem CID59533297
Molecular FormulaC36H62N6O6S
Molecular Weight706.99 g/mol
Exact Mass706.45
IUPAC Name(5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC
InChIInChI=1S/C36H62N6O6S/c1-9-24-20-36(24,31(46)40-49(47,48)41(10-2)11-3)39-28(43)25-21-35(33(7,8)34(35)18-15-19-34)22-42(25)30(45)27(32(4,5)6)38-29(44)26(37)23-16-13-12-14-17-23/h23-27H,9-22,37H2,1-8H3,(H,38,44)(H,39,43)(H,40,46)/t24-,25+,26+,27-,35-,36-/m1/s1
InChIKeyRULYXHUYJLDWMF-YGWYZCAOSA-N
XLogP3.21
TPSA171.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.99
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-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-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59533297) is (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-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-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The canonical SMILES for (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC.
What is the InChIKey of (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The InChIKey is RULYXHUYJLDWMF-YGWYZCAOSA-N. The full InChI is InChI=1S/C36H62N6O6S/c1-9-24-20-36(24,31(46)40-49(47,48)41(10-2)11-3)39-28(43)25-21-35(33(7,8)34(35)18-15-19-34)22-42(25)30(45)27(32(4,5)6)38-29(44)26(37)23-16-13-12-14-17-23/h23-27H,9-22,37H2,1-8H3,(H,38,44)(H,39,43)(H,40,46)/t24-,25+,26+,27-,35-,36-/m1/s1.
What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
(5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 706.99 g/mol, XLogP of 3.21, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59533297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).