tert-butyl N-[(2S)-1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-diethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C30H50N4O6 — CID 118074839

About tert-butyl N-[(2S)-1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-diethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-diethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 118074839) has the molecular formula C30H50N4O6 and a molecular weight of 562.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-diethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-diethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118074839
• Molecular Formula: C30H50N4O6
• Molecular Weight: 562.75 g/mol
• Exact Mass: 562.37
• IUPAC Name: tert-butyl N-[(2S)-1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-diethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC1(CC)CC12C[C@@H](C(=O)NC(CC1CCC1)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2
• InChI: InChI=1S/C30H50N4O6/c1-9-29(10-2)16-30(29)15-20(24(37)32-19(21(35)23(31)36)14-18-12-11-13-18)34(17-30)25(38)22(27(3,4)5)33-26(39)40-28(6,7)8/h18-20,22H,9-17H2,1-8H3,(H2,31,36)(H,32,37)(H,33,39)/t19?,20-,22+,30?/m0/s1
• InChIKey: YHXRBRDGPROEMG-DOWODPSESA-N
• XLogP: 3.45
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.75
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-diethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-diethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 118074839) is tert-butyl N-[(2S)-1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-diethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-diethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-diethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC1(CC)CC12C[C@@H](C(=O)NC(CC1CCC1)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2.

What is the InChIKey of tert-butyl N-[(2S)-1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-diethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YHXRBRDGPROEMG-DOWODPSESA-N. The full InChI is InChI=1S/C30H50N4O6/c1-9-29(10-2)16-30(29)15-20(24(37)32-19(21(35)23(31)36)14-18-12-11-13-18)34(17-30)25(38)22(27(3,4)5)33-26(39)40-28(6,7)8/h18-20,22H,9-17H2,1-8H3,(H2,31,36)(H,32,37)(H,33,39)/t19?,20-,22+,30?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-diethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-diethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 562.75 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(6S)-6-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-diethyl-5-azaspiro[2.4]heptan-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118074839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).