(3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide

C29H40N6O5 — CID 24772062

About (3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide

(3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 24772062) has the molecular formula C29H40N6O5 and a molecular weight of 552.68 g/mol. Its IUPAC name is (3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 24772062
• Molecular Formula: C29H40N6O5
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.31
• IUPAC Name: (3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: CC(C)(C)[C@H](Nc1nc2ncccc2o1)C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)CC2(C)C
• InChI: InChI=1S/C29H40N6O5/c1-27(2,3)21(33-26-34-23-19(40-26)10-7-11-31-23)25(39)35-15-29(14-28(29,4)5)13-18(35)24(38)32-17(20(36)22(30)37)12-16-8-6-9-16/h7,10-11,16-18,21H,6,8-9,12-15H2,1-5H3,(H2,30,37)(H,32,38)(H,31,33,34)/t17?,18-,21+,29-/m0/s1
• InChIKey: IIBDRNVBRFJZMP-SUWRQHKSSA-N
• XLogP: 2.80
• TPSA: 160.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide?

The IUPAC name of (3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide (CID 24772062) is (3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide.

What is the SMILES notation for (3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide?

The canonical SMILES for (3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide is CC(C)(C)[C@H](Nc1nc2ncccc2o1)C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)CC2(C)C.

What is the InChIKey of (3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide?

The InChIKey is IIBDRNVBRFJZMP-SUWRQHKSSA-N. The full InChI is InChI=1S/C29H40N6O5/c1-27(2,3)21(33-26-34-23-19(40-26)10-7-11-31-23)25(39)35-15-29(14-28(29,4)5)13-18(35)24(38)32-17(20(36)22(30)37)12-16-8-6-9-16/h7,10-11,16-18,21H,6,8-9,12-15H2,1-5H3,(H2,30,37)(H,32,38)(H,31,33,34)/t17?,18-,21+,29-/m0/s1.

What are the key properties of (3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide?

(3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-3,3-dimethyl-2-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)butanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 24772062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).