tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate

C32H52N2O6 — CID 59630749

About tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate (PubChem CID 59630749) has the molecular formula C32H52N2O6 and a molecular weight of 560.78 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 59630749
• Molecular Formula: C32H52N2O6
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.38
• IUPAC Name: tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate
• SMILES: CC(C)CC1C[C@@]12CC(C(=O)CC(CC1CCC1)C(=O)C(N)=O)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C2
• InChI: InChI=1S/C32H52N2O6/c1-19(2)12-22-16-32(22)17-24(25(35)14-21(27(37)28(33)38)13-20-10-9-11-20)34(18-32)29(39)23(30(3,4)5)15-26(36)40-31(6,7)8/h19-24H,9-18H2,1-8H3,(H2,33,38)/t21?,22?,23-,24?,32+/m1/s1
• InChIKey: DFWCTTBWNBLURD-BZGNXKIUSA-N
• XLogP: 4.85
• TPSA: 123.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.78
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
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 (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate (CID 59630749) is tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate is CC(C)CC1C[C@@]12CC(C(=O)CC(CC1CCC1)C(=O)C(N)=O)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C2.

What is the InChIKey of tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is DFWCTTBWNBLURD-BZGNXKIUSA-N. The full InChI is InChI=1S/C32H52N2O6/c1-19(2)12-22-16-32(22)17-24(25(35)14-21(27(37)28(33)38)13-20-10-9-11-20)34(18-32)29(39)23(30(3,4)5)15-26(36)40-31(6,7)8/h19-24H,9-18H2,1-8H3,(H2,33,38)/t21?,22?,23-,24?,32+/m1/s1.

What are the key properties of tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate?

tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 560.78 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 59630749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).