(1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C18H27N3O4 — CID 170200795

About (1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170200795) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 170200795
• Molecular Formula: C18H27N3O4
• Molecular Weight: 349.43 g/mol
• Exact Mass: 349.20
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C)C=O)C2(C)C)C1CC1
• InChI: InChI=1S/C18H27N3O4/c1-9(8-22)19-16(24)15-13-12(18(13,3)4)7-21(15)17(25)14(11-5-6-11)20-10(2)23/h8-9,11-15H,5-7H2,1-4H3,(H,19,24)(H,20,23)/t9-,12-,13-,14-,15-/m0/s1
• InChIKey: TZQNSDRNMKYJEH-IRKCQTEASA-N
• XLogP: 0.09
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.43
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170200795) is (1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C)C=O)C2(C)C)C1CC1.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is TZQNSDRNMKYJEH-IRKCQTEASA-N. The full InChI is InChI=1S/C18H27N3O4/c1-9(8-22)19-16(24)15-13-12(18(13,3)4)7-21(15)17(25)14(11-5-6-11)20-10(2)23/h8-9,11-15H,5-7H2,1-4H3,(H,19,24)(H,20,23)/t9-,12-,13-,14-,15-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170200795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).