(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C39H63N7O6 — CID 59551395

About (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59551395) has the molecular formula C39H63N7O6 and a molecular weight of 725.98 g/mol. Its IUPAC name is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 59551395
• Molecular Formula: C39H63N7O6
• Molecular Weight: 725.98 g/mol
• Exact Mass: 725.48
• IUPAC Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)N1CCNCC1)C1CCCCC1)C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1
• InChI: InChI=1S/C39H63N7O6/c1-36(2,3)30(44-35(52)43-28(25-13-7-6-8-14-25)33(50)45-19-17-41-18-20-45)34(51)46-23-39(37(4,5)38(39)15-10-16-38)22-27(46)32(49)42-26(29(47)31(40)48)21-24-11-9-12-24/h24-28,30,41H,6-23H2,1-5H3,(H2,40,48)(H,42,49)(H2,43,44,52)/t26?,27-,28-,30+,39+/m0/s1
• InChIKey: WDOHMALBXUUPLZ-GNENBBMZSA-N
• XLogP: 2.61
• TPSA: 183.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.98
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	5
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)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59551395) is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)N1CCNCC1)C1CCCCC1)C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1.

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

The InChIKey is WDOHMALBXUUPLZ-GNENBBMZSA-N. The full InChI is InChI=1S/C39H63N7O6/c1-36(2,3)30(44-35(52)43-28(25-13-7-6-8-14-25)33(50)45-19-17-41-18-20-45)34(51)46-23-39(37(4,5)38(39)15-10-16-38)22-27(46)32(49)42-26(29(47)31(40)48)21-24-11-9-12-24/h24-28,30,41H,6-23H2,1-5H3,(H2,40,48)(H,42,49)(H2,43,44,52)/t26?,27-,28-,30+,39+/m0/s1.

What are the key properties of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 725.98 g/mol, XLogP of 2.61, 11 rotatable bonds, 5 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)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59551395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).