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

C40H67N7O5 — CID 59551460

About (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[1-[[(3S,5S)-3,5-dimethylpiperazin-1-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-[[(3S,5S)-3,5-dimethylpiperazin-1-yl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59551460) has the molecular formula C40H67N7O5 and a molecular weight of 726.02 g/mol. Its IUPAC name is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[1-[[(3S,5S)-3,5-dimethylpiperazin-1-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-[[(3S,5S)-3,5-dimethylpiperazin-1-yl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 59551460
• Molecular Formula: C40H67N7O5
• Molecular Weight: 726.02 g/mol
• Exact Mass: 725.52
• IUPAC Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[1-[[(3S,5S)-3,5-dimethylpiperazin-1-yl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: C[C@H]1CN(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)C[C@H](C)N1
• InChI: InChI=1S/C40H67N7O5/c1-25-21-46(22-26(2)42-25)23-38(15-9-8-10-16-38)45-35(52)44-31(36(3,4)5)34(51)47-24-40(37(6,7)39(40)17-12-18-39)20-29(47)33(50)43-28(30(48)32(41)49)19-27-13-11-14-27/h25-29,31,42H,8-24H2,1-7H3,(H2,41,49)(H,43,50)(H2,44,45,52)/t25-,26-,28?,29-,31+,40+/m0/s1
• InChIKey: KYUDSSNACCFEIQ-PFVKXJSASA-N
• XLogP: 3.61
• TPSA: 165.97 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	726.02
LogP ≤ 5	3.61
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-[[1-[[(3S,5S)-3,5-dimethylpiperazin-1-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-[[(3S,5S)-3,5-dimethylpiperazin-1-yl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59551460) is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[1-[[(3S,5S)-3,5-dimethylpiperazin-1-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-[[(3S,5S)-3,5-dimethylpiperazin-1-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-[[(3S,5S)-3,5-dimethylpiperazin-1-yl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is C[C@H]1CN(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)C[C@H](C)N1.

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

The InChIKey is KYUDSSNACCFEIQ-PFVKXJSASA-N. The full InChI is InChI=1S/C40H67N7O5/c1-25-21-46(22-26(2)42-25)23-38(15-9-8-10-16-38)45-35(52)44-31(36(3,4)5)34(51)47-24-40(37(6,7)39(40)17-12-18-39)20-29(47)33(50)43-28(30(48)32(41)49)19-27-13-11-14-27/h25-29,31,42H,8-24H2,1-7H3,(H2,41,49)(H,43,50)(H2,44,45,52)/t25-,26-,28?,29-,31+,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-[[(3S,5S)-3,5-dimethylpiperazin-1-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-[[(3S,5S)-3,5-dimethylpiperazin-1-yl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 726.02 g/mol, XLogP of 3.61, 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-[[1-[[(3S,5S)-3,5-dimethylpiperazin-1-yl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59551460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).