N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C39H65N7O6 — CID 143581160

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 143581160) has the molecular formula C39H65N7O6 and a molecular weight of 727.99 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 143581160
• Molecular Formula: C39H65N7O6
• Molecular Weight: 727.99 g/mol
• Exact Mass: 727.50
• IUPAC Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CC(C)C(NC(=O)NC(C(=O)N1CC2(CC1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C)C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1
• InChI: InChI=1S/C39H65N7O6/c1-22(2)28(33(50)45-19-23(3)44(10)24(4)20-45)42-35(52)43-30(36(5,6)7)34(51)46-21-39(37(8,9)38(39)15-12-16-38)18-27(46)32(49)41-26(29(47)31(40)48)17-25-13-11-14-25/h22-28,30H,11-21H2,1-10H3,(H2,40,48)(H,41,49)(H2,42,43,52)/t23-,24+,26?,27?,28?,30?,39?
• InChIKey: JDMDKEJPLGICLQ-VSMNRCNISA-N
• XLogP: 2.80
• TPSA: 174.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.99
LogP ≤ 5	2.80
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 N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 143581160) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CC(C)C(NC(=O)NC(C(=O)N1CC2(CC1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C)C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1.

What is the InChIKey of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is JDMDKEJPLGICLQ-VSMNRCNISA-N. The full InChI is InChI=1S/C39H65N7O6/c1-22(2)28(33(50)45-19-23(3)44(10)24(4)20-45)42-35(52)43-30(36(5,6)7)34(51)46-21-39(37(8,9)38(39)15-12-16-38)18-27(46)32(49)41-26(29(47)31(40)48)17-25-13-11-14-25/h22-28,30H,11-21H2,1-10H3,(H2,40,48)(H,41,49)(H2,42,43,52)/t23-,24+,26?,27?,28?,30?,39?.

What are the key properties of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 727.99 g/mol, XLogP of 2.80, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 143581160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).