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

C40H66N6O6 — CID 59551333

About (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclohexyl]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-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59551333) has the molecular formula C40H66N6O6 and a molecular weight of 727.00 g/mol. Its IUPAC name is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclohexyl]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-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 59551333
• Molecular Formula: C40H66N6O6
• Molecular Weight: 727.00 g/mol
• Exact Mass: 726.50
• IUPAC Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CC1(C)CN(CC2(NC(=O)N[C@H](C(=O)N3C[C@]4(C[C@H]3C(=O)NC(CC3CCC3)C(=O)C(N)=O)C(C)(C)C43CCC3)C(C)(C)C)CCCCC2)CCO1
• InChI: InChI=1S/C40H66N6O6/c1-35(2,3)30(43-34(51)44-38(15-9-8-10-16-38)24-45-19-20-52-36(4,5)23-45)33(50)46-25-40(37(6,7)39(40)17-12-18-39)22-28(46)32(49)42-27(29(47)31(41)48)21-26-13-11-14-26/h26-28,30H,8-25H2,1-7H3,(H2,41,48)(H,42,49)(H2,43,44,51)/t27?,28-,30+,40+/m0/s1
• InChIKey: CQHYWKNAUFHRKI-SYKKHTQTSA-N
• XLogP: 4.04
• TPSA: 163.17 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	727.00
LogP ≤ 5	4.04
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)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclohexyl]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-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59551333) is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclohexyl]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-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclohexyl]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-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CC1(C)CN(CC2(NC(=O)N[C@H](C(=O)N3C[C@]4(C[C@H]3C(=O)NC(CC3CCC3)C(=O)C(N)=O)C(C)(C)C43CCC3)C(C)(C)C)CCCCC2)CCO1.

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

The InChIKey is CQHYWKNAUFHRKI-SYKKHTQTSA-N. The full InChI is InChI=1S/C40H66N6O6/c1-35(2,3)30(43-34(51)44-38(15-9-8-10-16-38)24-45-19-20-52-36(4,5)23-45)33(50)46-25-40(37(6,7)39(40)17-12-18-39)22-28(46)32(49)42-27(29(47)31(41)48)21-26-13-11-14-26/h26-28,30H,8-25H2,1-7H3,(H2,41,48)(H,42,49)(H2,43,44,51)/t27?,28-,30+,40+/m0/s1.

What are the key properties of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclohexyl]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-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 727.00 g/mol, XLogP of 4.04, 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)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59551333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).