tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C20H34N4O5 — CID 170195521

About tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 170195521) has the molecular formula C20H34N4O5 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 170195521
• Molecular Formula: C20H34N4O5
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.25
• IUPAC Name: tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C20H34N4O5/c1-19(2,3)29-18(28)24-9-11-13(20(11,4)5)14(24)17(27)23-12(15(21)25)8-10-6-7-22-16(10)26/h10-14,17,23,27H,6-9H2,1-5H3,(H2,21,25)(H,22,26)/t10-,11-,12-,13-,14-,17?/m0/s1
• InChIKey: HUQLAEFIKQBKQO-VKACUPJXSA-N
• XLogP: 0.17
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 170195521) is tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)C2(C)C.

What is the InChIKey of tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is HUQLAEFIKQBKQO-VKACUPJXSA-N. The full InChI is InChI=1S/C20H34N4O5/c1-19(2,3)29-18(28)24-9-11-13(20(11,4)5)14(24)17(27)23-12(15(21)25)8-10-6-7-22-16(10)26/h10-14,17,23,27H,6-9H2,1-5H3,(H2,21,25)(H,22,26)/t10-,11-,12-,13-,14-,17?/m0/s1.

What are the key properties of tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?

tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 170195521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).