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

C21H35N3O4 — CID 170200793

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

(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170200793) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 170200793
• Molecular Formula: C21H35N3O4
• Molecular Weight: 393.53 g/mol
• Exact Mass: 393.26
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-methyl-1-oxobutan-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=O)C(C)C)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C21H35N3O4/c1-11(2)14(10-25)23-18(27)16-15-13(21(15,7)8)9-24(16)19(28)17(20(4,5)6)22-12(3)26/h10-11,13-17H,9H2,1-8H3,(H,22,26)(H,23,27)/t13-,14+,15-,16-,17+/m0/s1
• InChIKey: ACKFZJJYGBLADD-BQJWPVKWSA-N
• XLogP: 1.36
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.53
LogP ≤ 5	1.36
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-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170200793) is (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-methyl-1-oxobutan-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=O)C(C)C)C2(C)C)C(C)(C)C.

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

The InChIKey is ACKFZJJYGBLADD-BQJWPVKWSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-11(2)14(10-25)23-18(27)16-15-13(21(15,7)8)9-24(16)19(28)17(20(4,5)6)22-12(3)26/h10-11,13-17H,9H2,1-8H3,(H,22,26)(H,23,27)/t13-,14+,15-,16-,17+/m0/s1.

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

(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 1.36, 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-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170200793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).