methyl 2-[2-[[1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetate

C29H43N5O6S — CID 89116449

About methyl 2-[2-[[1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[[1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 89116449) has the molecular formula C29H43N5O6S and a molecular weight of 589.76 g/mol. Its IUPAC name is methyl 2-[2-[[1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 89116449
• Molecular Formula: C29H43N5O6S
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.29
• IUPAC Name: methyl 2-[2-[[1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: COC(=O)Cc1csc(NC(C(=O)N2CC3(C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)CC3(C)C)C(C)(C)C)n1
• InChI: InChI=1S/C29H43N5O6S/c1-27(2,3)22(33-26-31-17(13-41-26)11-20(35)40-6)25(39)34-15-29(14-28(29,4)5)12-19(34)24(38)32-18(21(36)23(30)37)10-16-8-7-9-16/h13,16,18-19,22H,7-12,14-15H2,1-6H3,(H2,30,37)(H,31,33)(H,32,38)/t18?,19-,22?,29?/m0/s1
• InChIKey: IXUHIMRBNUVXEW-SGEVDJQKSA-N
• XLogP: 2.43
• TPSA: 160.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	2.43
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 methyl 2-[2-[[1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of methyl 2-[2-[[1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetate (CID 89116449) is methyl 2-[2-[[1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for methyl 2-[2-[[1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for methyl 2-[2-[[1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(C(=O)N2CC3(C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)CC3(C)C)C(C)(C)C)n1.

What is the InChIKey of methyl 2-[2-[[1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is IXUHIMRBNUVXEW-SGEVDJQKSA-N. The full InChI is InChI=1S/C29H43N5O6S/c1-27(2,3)22(33-26-31-17(13-41-26)11-20(35)40-6)25(39)34-15-29(14-28(29,4)5)12-19(34)24(38)32-18(21(36)23(30)37)10-16-8-7-9-16/h13,16,18-19,22H,7-12,14-15H2,1-6H3,(H2,30,37)(H,31,33)(H,32,38)/t18?,19-,22?,29?/m0/s1.

What are the key properties of methyl 2-[2-[[1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetate?

methyl 2-[2-[[1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 589.76 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 89116449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).