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

C41H69N7O5 — CID 59551219

About (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]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-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59551219) has the molecular formula C41H69N7O5 and a molecular weight of 740.05 g/mol. Its IUPAC name is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]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-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 59551219
• Molecular Formula: C41H69N7O5
• Molecular Weight: 740.05 g/mol
• Exact Mass: 739.54
• IUPAC Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CN1CCN(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)CC1(C)C
• InChI: InChI=1S/C41H69N7O5/c1-36(2,3)31(44-35(53)45-39(16-10-9-11-17-39)25-47-21-20-46(8)37(4,5)24-47)34(52)48-26-41(38(6,7)40(41)18-13-19-40)23-29(48)33(51)43-28(30(49)32(42)50)22-27-14-12-15-27/h27-29,31H,9-26H2,1-8H3,(H2,42,50)(H,43,51)(H2,44,45,53)/t28?,29-,31+,41+/m0/s1
• InChIKey: XIOFDJYLEBYWHB-KVZUYIPDSA-N
• XLogP: 3.96
• TPSA: 157.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.05
LogP ≤ 5	3.96
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-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]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-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59551219) is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]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-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]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-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CN1CCN(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)CC1(C)C.

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

The InChIKey is XIOFDJYLEBYWHB-KVZUYIPDSA-N. The full InChI is InChI=1S/C41H69N7O5/c1-36(2,3)31(44-35(53)45-39(16-10-9-11-17-39)25-47-21-20-46(8)37(4,5)24-47)34(52)48-26-41(38(6,7)40(41)18-13-19-40)23-29(48)33(51)43-28(30(49)32(42)50)22-27-14-12-15-27/h27-29,31H,9-26H2,1-8H3,(H2,42,50)(H,43,51)(H2,44,45,53)/t28?,29-,31+,41+/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-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]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-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 740.05 g/mol, XLogP of 3.96, 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-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59551219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).