7-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(amino-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)butanoyl]-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C39H66N6O5S — CID 123846610

About 7-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(amino-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)butanoyl]-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

7-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(amino-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)butanoyl]-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 123846610) has the molecular formula C39H66N6O5S and a molecular weight of 731.06 g/mol. Its IUPAC name is 7-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(amino-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)butanoyl]-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: 7-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(amino-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)butanoyl]-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 123846610
• Molecular Formula: C39H66N6O5S
• Molecular Weight: 731.06 g/mol
• Exact Mass: 730.48
• IUPAC Name: 7-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(amino-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)butanoyl]-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CCC1CC1(NC(=O)C1CC2(CN1C(=O)C(NC(=O)C(N)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)CCC=S(N)(=O)N1CCCC1
• InChI: InChI=1S/C39H66N6O5S/c1-7-27-23-39(27,29(46)17-13-22-51(41,50)44-20-11-12-21-44)43-32(47)28-24-38(36(5,6)37(38)18-14-19-37)25-45(28)34(49)31(35(2,3)4)42-33(48)30(40)26-15-9-8-10-16-26/h22,26-28,30-31H,7-21,23-25,40H2,1-6H3,(H2,41,50)(H,42,48)(H,43,47)
• InChIKey: XCINFHDXBLUUMN-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 167.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.06
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(amino-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)butanoyl]-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of 7-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(amino-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)butanoyl]-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 123846610) is 7-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(amino-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)butanoyl]-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for 7-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(amino-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)butanoyl]-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for 7-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(amino-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)butanoyl]-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CCC1CC1(NC(=O)C1CC2(CN1C(=O)C(NC(=O)C(N)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)CCC=S(N)(=O)N1CCCC1.

What is the InChIKey of 7-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(amino-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)butanoyl]-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is XCINFHDXBLUUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N6O5S/c1-7-27-23-39(27,29(46)17-13-22-51(41,50)44-20-11-12-21-44)43-32(47)28-24-38(36(5,6)37(38)18-14-19-37)25-45(28)34(49)31(35(2,3)4)42-33(48)30(40)26-15-9-8-10-16-26/h22,26-28,30-31H,7-21,23-25,40H2,1-6H3,(H2,41,50)(H,42,48)(H,43,47).

What are the key properties of 7-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(amino-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)butanoyl]-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

7-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(amino-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)butanoyl]-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 731.06 g/mol, XLogP of 3.83, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(amino-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)butanoyl]-2-ethylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 123846610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).