(6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide

C28H47N5O5 — CID 70936863

About (6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 70936863) has the molecular formula C28H47N5O5 and a molecular weight of 533.71 g/mol. Its IUPAC name is (6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 70936863
• Molecular Formula: C28H47N5O5
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.36
• IUPAC Name: (6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: CCC1CC12C[C@@H](C(=O)NC(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/C28H47N5O5/c1-8-17-13-28(17)14-19(23(36)30-18(20(34)22(29)35)12-16-10-9-11-16)33(15-28)24(37)21(26(2,3)4)31-25(38)32-27(5,6)7/h16-19,21H,8-15H2,1-7H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t17?,18?,19-,21+,28?/m0/s1
• InChIKey: HUWQMCZAABIASL-GBXJWXDVSA-N
• XLogP: 2.25
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
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 (6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide?

The IUPAC name of (6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide (CID 70936863) is (6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide.

What is the SMILES notation for (6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide?

The canonical SMILES for (6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide is CCC1CC12C[C@@H](C(=O)NC(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 (6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide?

The InChIKey is HUWQMCZAABIASL-GBXJWXDVSA-N. The full InChI is InChI=1S/C28H47N5O5/c1-8-17-13-28(17)14-19(23(36)30-18(20(34)22(29)35)12-16-10-9-11-16)33(15-28)24(37)21(26(2,3)4)31-25(38)32-27(5,6)7/h16-19,21H,8-15H2,1-7H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t17?,18?,19-,21+,28?/m0/s1.

What are the key properties of (6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide?

(6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 533.71 g/mol, XLogP of 2.25, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 70936863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).