(2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H43N5O5 — CID 70296361

About (2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70296361) has the molecular formula C26H43N5O5 and a molecular weight of 505.66 g/mol. Its IUPAC name is (2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70296361
• Molecular Formula: C26H43N5O5
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.33
• IUPAC Name: (2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(C(=O)C(N)=O)C1CCC1)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-14-15(26(14,7)8)17(31)21(34)28-16(13-10-9-11-13)18(32)20(27)33/h13-17,19H,9-12H2,1-8H3,(H2,27,33)(H,28,34)(H2,29,30,36)/t14?,15?,16?,17-,19+/m0/s1
• InChIKey: LIVZWBUJKWXSLM-ILCLNCQGSA-N
• XLogP: 1.32
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	1.32
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 (2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70296361) is (2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(C(=O)C(N)=O)C1CCC1)C2(C)C)C(C)(C)C.

What is the InChIKey of (2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LIVZWBUJKWXSLM-ILCLNCQGSA-N. The full InChI is InChI=1S/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-14-15(26(14,7)8)17(31)21(34)28-16(13-10-9-11-13)18(32)20(27)33/h13-17,19H,9-12H2,1-8H3,(H2,27,33)(H,28,34)(H2,29,30,36)/t14?,15?,16?,17-,19+/m0/s1.

What are the key properties of (2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 1.32, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70296361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).