5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide

C30H50N4O5 — CID 59630887

About 5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide

5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide (PubChem CID 59630887) has the molecular formula C30H50N4O5 and a molecular weight of 546.75 g/mol. Its IUPAC name is 5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide.

Molecular Properties

• Compound Name: 5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
• PubChem CID: 59630887
• Molecular Formula: C30H50N4O5
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.38
• IUPAC Name: 5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
• SMILES: CC(C)[C@@H]1C[C@]12C[C@@H](C(=O)CC(CC1CCC1)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2
• InChI: InChI=1S/C30H50N4O5/c1-17(2)20-14-30(20)15-21(22(35)13-19(23(36)25(31)37)12-18-10-9-11-18)34(16-30)26(38)24(28(3,4)5)32-27(39)33-29(6,7)8/h17-21,24H,9-16H2,1-8H3,(H2,31,37)(H2,32,33,39)/t19?,20-,21-,24+,30+/m0/s1
• InChIKey: HADSQZYXRJXBRF-IVCVJWEGSA-N
• XLogP: 3.58
• TPSA: 138.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?

The IUPAC name of 5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide (CID 59630887) is 5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide.

What is the SMILES notation for 5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?

The canonical SMILES for 5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide is CC(C)[C@@H]1C[C@]12C[C@@H](C(=O)CC(CC1CCC1)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2.

What is the InChIKey of 5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?

The InChIKey is HADSQZYXRJXBRF-IVCVJWEGSA-N. The full InChI is InChI=1S/C30H50N4O5/c1-17(2)20-14-30(20)15-21(22(35)13-19(23(36)25(31)37)12-18-10-9-11-18)34(16-30)26(38)24(28(3,4)5)32-27(39)33-29(6,7)8/h17-21,24H,9-16H2,1-8H3,(H2,31,37)(H2,32,33,39)/t19?,20-,21-,24+,30+/m0/s1.

What are the key properties of 5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?

5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide has a molecular weight of 546.75 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,3S,6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-propan-2-yl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide is sourced from PubChem (CID 59630887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).