[(2S)-3-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(tert-butylcarbamoylamino)-3-oxopropyl] (E)-but-2-enoate

C28H43N5O7 — CID 59191895

About [(2S)-3-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(tert-butylcarbamoylamino)-3-oxopropyl] (E)-but-2-enoate

[(2S)-3-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(tert-butylcarbamoylamino)-3-oxopropyl] (E)-but-2-enoate (PubChem CID 59191895) has the molecular formula C28H43N5O7 and a molecular weight of 561.68 g/mol. Its IUPAC name is [(2S)-3-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(tert-butylcarbamoylamino)-3-oxopropyl] (E)-but-2-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(tert-butylcarbamoylamino)-3-oxopropyl] (E)-but-2-enoate
• PubChem CID: 59191895
• Molecular Formula: C28H43N5O7
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.32
• IUPAC Name: [(2S)-3-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(tert-butylcarbamoylamino)-3-oxopropyl] (E)-but-2-enoate
• SMILES: C/C=C/C(=O)OC[C@H](NC(=O)NC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C28H43N5O7/c1-7-9-19(34)40-14-18(31-26(39)32-27(2,3)4)25(38)33-13-16-20(28(16,5)6)21(33)24(37)30-17(22(35)23(29)36)12-15-10-8-11-15/h7,9,15-18,20-21H,8,10-14H2,1-6H3,(H2,29,36)(H,30,37)(H2,31,32,39)/b9-7+/t16-,17?,18-,20-,21-/m0/s1
• InChIKey: AUIWWFUPFMZWGZ-RNLNFSPHSA-N
• XLogP: 0.78
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(tert-butylcarbamoylamino)-3-oxopropyl] (E)-but-2-enoate?

The IUPAC name of [(2S)-3-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(tert-butylcarbamoylamino)-3-oxopropyl] (E)-but-2-enoate (CID 59191895) is [(2S)-3-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(tert-butylcarbamoylamino)-3-oxopropyl] (E)-but-2-enoate.

What is the SMILES notation for [(2S)-3-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(tert-butylcarbamoylamino)-3-oxopropyl] (E)-but-2-enoate?

The canonical SMILES for [(2S)-3-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(tert-butylcarbamoylamino)-3-oxopropyl] (E)-but-2-enoate is C/C=C/C(=O)OC[C@H](NC(=O)NC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C.

What is the InChIKey of [(2S)-3-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(tert-butylcarbamoylamino)-3-oxopropyl] (E)-but-2-enoate?

The InChIKey is AUIWWFUPFMZWGZ-RNLNFSPHSA-N. The full InChI is InChI=1S/C28H43N5O7/c1-7-9-19(34)40-14-18(31-26(39)32-27(2,3)4)25(38)33-13-16-20(28(16,5)6)21(33)24(37)30-17(22(35)23(29)36)12-15-10-8-11-15/h7,9,15-18,20-21H,8,10-14H2,1-6H3,(H2,29,36)(H,30,37)(H2,31,32,39)/b9-7+/t16-,17?,18-,20-,21-/m0/s1.

What are the key properties of [(2S)-3-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(tert-butylcarbamoylamino)-3-oxopropyl] (E)-but-2-enoate?

[(2S)-3-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(tert-butylcarbamoylamino)-3-oxopropyl] (E)-but-2-enoate has a molecular weight of 561.68 g/mol, XLogP of 0.78, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(tert-butylcarbamoylamino)-3-oxopropyl] (E)-but-2-enoate is sourced from PubChem (CID 59191895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).