(2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C20H30N6O6 — CID 177446714

About (2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 177446714) has the molecular formula C20H30N6O6 and a molecular weight of 450.50 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 177446714
• Molecular Formula: C20H30N6O6
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.22
• IUPAC Name: (2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C20H30N6O6/c1-20(2,3)32-19(31)25-9-4-6-13(25)16(27)26-11-12(22-23-21)10-15(26)17(28)24-8-5-7-14(24)18(29)30/h12-15H,4-11H2,1-3H3,(H,29,30)/t12-,13-,14-,15-/m0/s1
• InChIKey: ZWLOLVNUCCCESX-AJNGGQMLSA-N
• XLogP: 1.74
• TPSA: 156.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 177446714) is (2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZWLOLVNUCCCESX-AJNGGQMLSA-N. The full InChI is InChI=1S/C20H30N6O6/c1-20(2,3)32-19(31)25-9-4-6-13(25)16(27)26-11-12(22-23-21)10-15(26)17(28)24-8-5-7-14(24)18(29)30/h12-15H,4-11H2,1-3H3,(H,29,30)/t12-,13-,14-,15-/m0/s1.

What are the key properties of (2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 450.50 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 177446714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).