(8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-7-azaspiro[3.6]decane-8-carboxamide

C37H67N7O7S — CID 71152628

About (8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-7-azaspiro[3.6]decane-8-carboxamide

(8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-7-azaspiro[3.6]decane-8-carboxamide (PubChem CID 71152628) has the molecular formula C37H67N7O7S and a molecular weight of 754.05 g/mol. Its IUPAC name is (8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-7-azaspiro[3.6]decane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-7-azaspiro[3.6]decane-8-carboxamide
• PubChem CID: 71152628
• Molecular Formula: C37H67N7O7S
• Molecular Weight: 754.05 g/mol
• Exact Mass: 753.48
• IUPAC Name: (8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-7-azaspiro[3.6]decane-8-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1CCC2(CCC2)C(C)(C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C37H67N7O7S/c1-13-15-25(28(45)31(47)38-24-16-17-24)39-30(46)26-18-21-37(19-14-20-37)36(8,9)23-44(26)32(48)29(35(5,6)7)41-33(49)40-27(34(2,3)4)22-43(12)52(50,51)42(10)11/h24-27,29H,13-23H2,1-12H3,(H,38,47)(H,39,46)(H2,40,41,49)/t25?,26-,27+,29+/m0/s1
• InChIKey: VIXJBJMPZVSAAA-INBZQPMDSA-N
• XLogP: 3.17
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.05
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-7-azaspiro[3.6]decane-8-carboxamide?

The IUPAC name of (8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-7-azaspiro[3.6]decane-8-carboxamide (CID 71152628) is (8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-7-azaspiro[3.6]decane-8-carboxamide.

What is the SMILES notation for (8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-7-azaspiro[3.6]decane-8-carboxamide?

The canonical SMILES for (8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-7-azaspiro[3.6]decane-8-carboxamide is CCCC(NC(=O)[C@@H]1CCC2(CCC2)C(C)(C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-7-azaspiro[3.6]decane-8-carboxamide?

The InChIKey is VIXJBJMPZVSAAA-INBZQPMDSA-N. The full InChI is InChI=1S/C37H67N7O7S/c1-13-15-25(28(45)31(47)38-24-16-17-24)39-30(46)26-18-21-37(19-14-20-37)36(8,9)23-44(26)32(48)29(35(5,6)7)41-33(49)40-27(34(2,3)4)22-43(12)52(50,51)42(10)11/h24-27,29H,13-23H2,1-12H3,(H,38,47)(H,39,46)(H2,40,41,49)/t25?,26-,27+,29+/m0/s1.

What are the key properties of (8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-7-azaspiro[3.6]decane-8-carboxamide?

(8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-7-azaspiro[3.6]decane-8-carboxamide has a molecular weight of 754.05 g/mol, XLogP of 3.17, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-7-azaspiro[3.6]decane-8-carboxamide is sourced from PubChem (CID 71152628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).