[(2S)-2-amino-3-oxo-3-phenacyloxypropyl] (2S,4R)-4-methyl-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate

C36H51N5O10 — CID 134213443

About [(2S)-2-amino-3-oxo-3-phenacyloxypropyl] (2S,4R)-4-methyl-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate

[(2S)-2-amino-3-oxo-3-phenacyloxypropyl] (2S,4R)-4-methyl-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 134213443) has the molecular formula C36H51N5O10 and a molecular weight of 713.83 g/mol. Its IUPAC name is [(2S)-2-amino-3-oxo-3-phenacyloxypropyl] (2S,4R)-4-methyl-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-amino-3-oxo-3-phenacyloxypropyl] (2S,4R)-4-methyl-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 134213443
• Molecular Formula: C36H51N5O10
• Molecular Weight: 713.83 g/mol
• Exact Mass: 713.36
• IUPAC Name: [(2S)-2-amino-3-oxo-3-phenacyloxypropyl] (2S,4R)-4-methyl-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: C[C@@H]1C[C@@H](C(=O)OC[C@H](N)C(=O)OCC(=O)c2ccccc2)N(C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C36H51N5O10/c1-22-18-28(34(47)49-20-25(37)33(46)50-21-29(42)24-12-7-6-8-13-24)41(19-22)31(44)23(2)38-30(43)26-14-9-10-16-39(26)32(45)27-15-11-17-40(27)35(48)51-36(3,4)5/h6-8,12-13,22-23,25-28H,9-11,14-21,37H2,1-5H3,(H,38,43)/t22-,23+,25+,26+,27+,28+/m1/s1
• InChIKey: LPINTOFJOBSQGN-DPWFGKHQSA-N
• XLogP: 1.81
• TPSA: 194.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.83
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-oxo-3-phenacyloxypropyl] (2S,4R)-4-methyl-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of [(2S)-2-amino-3-oxo-3-phenacyloxypropyl] (2S,4R)-4-methyl-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 134213443) is [(2S)-2-amino-3-oxo-3-phenacyloxypropyl] (2S,4R)-4-methyl-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for [(2S)-2-amino-3-oxo-3-phenacyloxypropyl] (2S,4R)-4-methyl-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for [(2S)-2-amino-3-oxo-3-phenacyloxypropyl] (2S,4R)-4-methyl-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate is C[C@@H]1C[C@@H](C(=O)OC[C@H](N)C(=O)OCC(=O)c2ccccc2)N(C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C1.

What is the InChIKey of [(2S)-2-amino-3-oxo-3-phenacyloxypropyl] (2S,4R)-4-methyl-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is LPINTOFJOBSQGN-DPWFGKHQSA-N. The full InChI is InChI=1S/C36H51N5O10/c1-22-18-28(34(47)49-20-25(37)33(46)50-21-29(42)24-12-7-6-8-13-24)41(19-22)31(44)23(2)38-30(43)26-14-9-10-16-39(26)32(45)27-15-11-17-40(27)35(48)51-36(3,4)5/h6-8,12-13,22-23,25-28H,9-11,14-21,37H2,1-5H3,(H,38,43)/t22-,23+,25+,26+,27+,28+/m1/s1.

What are the key properties of [(2S)-2-amino-3-oxo-3-phenacyloxypropyl] (2S,4R)-4-methyl-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate?

[(2S)-2-amino-3-oxo-3-phenacyloxypropyl] (2S,4R)-4-methyl-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 713.83 g/mol, XLogP of 1.81, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-3-oxo-3-phenacyloxypropyl] (2S,4R)-4-methyl-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 134213443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).