(1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H41N5O5 — CID 89282786

About (1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89282786) has the molecular formula C26H41N5O5 and a molecular weight of 503.64 g/mol. Its IUPAC name is (1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89282786
• Molecular Formula: C26H41N5O5
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.31
• IUPAC Name: (1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=C(C)[C@H](NC(=O)NC(C)(C)C)C(=O)N1CC2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C26H41N5O5/c1-13(2)18(29-24(36)30-25(3,4)5)23(35)31-12-15-17(26(15,6)7)19(31)22(34)28-16(20(32)21(27)33)11-14-9-8-10-14/h14-19H,1,8-12H2,2-7H3,(H2,27,33)(H,28,34)(H2,29,30,36)/t15?,16-,17-,18-,19-/m0/s1
• InChIKey: GFWLFNHISIDIDE-WNBKYALVSA-N
• XLogP: 1.24
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89282786) is (1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=C(C)[C@H](NC(=O)NC(C)(C)C)C(=O)N1CC2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C.

What is the InChIKey of (1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is GFWLFNHISIDIDE-WNBKYALVSA-N. The full InChI is InChI=1S/C26H41N5O5/c1-13(2)18(29-24(36)30-25(3,4)5)23(35)31-12-15-17(26(15,6)7)19(31)22(34)28-16(20(32)21(27)33)11-14-9-8-10-14/h14-19H,1,8-12H2,2-7H3,(H2,27,33)(H,28,34)(H2,29,30,36)/t15?,16-,17-,18-,19-/m0/s1.

What are the key properties of (1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 503.64 g/mol, XLogP of 1.24, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89282786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).