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

C39H65N7O6 — CID 59551103

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

(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59551103) has the molecular formula C39H65N7O6 and a molecular weight of 727.99 g/mol. Its IUPAC name is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 59551103
• Molecular Formula: C39H65N7O6
• Molecular Weight: 727.99 g/mol
• Exact Mass: 727.50
• IUPAC Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C)C(=O)N1CCN(C)C(C)(C)C1
• InChI: InChI=1S/C39H65N7O6/c1-23(2)27(32(50)45-18-17-44(10)36(6,7)21-45)42-34(52)43-29(35(3,4)5)33(51)46-22-39(37(8,9)38(39)15-12-16-38)20-26(46)31(49)41-25(28(47)30(40)48)19-24-13-11-14-24/h23-27,29H,11-22H2,1-10H3,(H2,40,48)(H,41,49)(H2,42,43,52)/t25?,26-,27-,29+,39+/m0/s1
• InChIKey: YKCSBJZYJCDZBX-WQCNPYEFSA-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 (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59551103) is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(3,3,4-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 (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C)C(=O)N1CCN(C)C(C)(C)C1.

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

The InChIKey is YKCSBJZYJCDZBX-WQCNPYEFSA-N. The full InChI is InChI=1S/C39H65N7O6/c1-23(2)27(32(50)45-18-17-44(10)36(6,7)21-45)42-34(52)43-29(35(3,4)5)33(51)46-22-39(37(8,9)38(39)15-12-16-38)20-26(46)31(49)41-25(28(47)30(40)48)19-24-13-11-14-24/h23-27,29H,11-22H2,1-10H3,(H2,40,48)(H,41,49)(H2,42,43,52)/t25?,26-,27-,29+,39+/m0/s1.

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

(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(3,3,4-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 (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(3,3,4-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 59551103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).