(1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H44N4O5 — CID 170774503

About (1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170774503) has the molecular formula C28H44N4O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is (1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 170774503
• Molecular Formula: C28H44N4O5
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.33
• IUPAC Name: (1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)N1CCC1)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C28H44N4O5/c1-15(2)23(34)30-22(27(3,4)5)26(37)32-14-17-19(28(17,6)7)20(32)24(35)29-18(13-16-9-10-16)21(33)25(36)31-11-8-12-31/h15-20,22H,8-14H2,1-7H3,(H,29,35)(H,30,34)/t17-,18?,19-,20-,22+/m0/s1
• InChIKey: IPWBUFKODRRECA-YVFZDIIHSA-N
• XLogP: 1.74
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
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 (1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170774503) is (1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)N1CCC1)C2(C)C)C(C)(C)C.

What is the InChIKey of (1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is IPWBUFKODRRECA-YVFZDIIHSA-N. The full InChI is InChI=1S/C28H44N4O5/c1-15(2)23(34)30-22(27(3,4)5)26(37)32-14-17-19(28(17,6)7)20(32)24(35)29-18(13-16-9-10-16)21(33)25(36)31-11-8-12-31/h15-20,22H,8-14H2,1-7H3,(H,29,35)(H,30,34)/t17-,18?,19-,20-,22+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 516.68 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170774503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).