(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-4-yl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C37H57N7O5S — CID 59551281

About (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-4-yl]amino]-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-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-4-yl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59551281) has the molecular formula C37H57N7O5S and a molecular weight of 711.97 g/mol. Its IUPAC name is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-4-yl]amino]-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-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-4-yl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 59551281
• Molecular Formula: C37H57N7O5S
• Molecular Weight: 711.97 g/mol
• Exact Mass: 711.41
• IUPAC Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-4-yl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CCN1CCN(C(=O)Cc2nc(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)cs2)CC1
• InChI: InChI=1S/C37H57N7O5S/c1-7-42-14-16-43(17-15-42)28(45)19-27-40-26(21-50-27)41-30(34(2,3)4)33(49)44-22-37(35(5,6)36(37)12-9-13-36)20-25(44)32(48)39-24(29(46)31(38)47)18-23-10-8-11-23/h21,23-25,30,41H,7-20,22H2,1-6H3,(H2,38,47)(H,39,48)/t24?,25-,30+,37+/m0/s1
• InChIKey: PSKSTUWUVSNKSE-ILQKUZSCSA-N
• XLogP: 3.20
• TPSA: 158.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.97
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-4-yl]amino]-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-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-4-yl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59551281) is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-4-yl]amino]-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-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-4-yl]amino]-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-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-4-yl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CCN1CCN(C(=O)Cc2nc(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)cs2)CC1.

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

The InChIKey is PSKSTUWUVSNKSE-ILQKUZSCSA-N. The full InChI is InChI=1S/C37H57N7O5S/c1-7-42-14-16-43(17-15-42)28(45)19-27-40-26(21-50-27)41-30(34(2,3)4)33(49)44-22-37(35(5,6)36(37)12-9-13-36)20-25(44)32(48)39-24(29(46)31(38)47)18-23-10-8-11-23/h21,23-25,30,41H,7-20,22H2,1-6H3,(H2,38,47)(H,39,48)/t24?,25-,30+,37+/m0/s1.

What are the key properties of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-4-yl]amino]-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-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-4-yl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 711.97 g/mol, XLogP of 3.20, 12 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-4-yl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59551281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).