[(2S,3S)-3-amino-4-oxo-4-phenacyloxybutan-2-yl] (2S,4S)-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

C37H53N5O10 — CID 134352246

About [(2S,3S)-3-amino-4-oxo-4-phenacyloxybutan-2-yl] (2S,4S)-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,3S)-3-amino-4-oxo-4-phenacyloxybutan-2-yl] (2S,4S)-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 134352246) has the molecular formula C37H53N5O10 and a molecular weight of 727.86 g/mol. Its IUPAC name is [(2S,3S)-3-amino-4-oxo-4-phenacyloxybutan-2-yl] (2S,4S)-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,3S)-3-amino-4-oxo-4-phenacyloxybutan-2-yl] (2S,4S)-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: 134352246
• Molecular Formula: C37H53N5O10
• Molecular Weight: 727.86 g/mol
• Exact Mass: 727.38
• IUPAC Name: [(2S,3S)-3-amino-4-oxo-4-phenacyloxybutan-2-yl] (2S,4S)-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)O[C@@H](C)[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/C37H53N5O10/c1-22-19-28(34(47)51-24(3)30(38)35(48)50-21-29(43)25-13-8-7-9-14-25)42(20-22)32(45)23(2)39-31(44)26-15-10-11-17-40(26)33(46)27-16-12-18-41(27)36(49)52-37(4,5)6/h7-9,13-14,22-24,26-28,30H,10-12,15-21,38H2,1-6H3,(H,39,44)/t22-,23-,24-,26-,27-,28-,30-/m0/s1
• InChIKey: URELGXUXCKIPHE-VDWYDZEJSA-N
• XLogP: 2.19
• TPSA: 194.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.86
LogP ≤ 5	2.19
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,3S)-3-amino-4-oxo-4-phenacyloxybutan-2-yl] (2S,4S)-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,3S)-3-amino-4-oxo-4-phenacyloxybutan-2-yl] (2S,4S)-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 134352246) is [(2S,3S)-3-amino-4-oxo-4-phenacyloxybutan-2-yl] (2S,4S)-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,3S)-3-amino-4-oxo-4-phenacyloxybutan-2-yl] (2S,4S)-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,3S)-3-amino-4-oxo-4-phenacyloxybutan-2-yl] (2S,4S)-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)O[C@@H](C)[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,3S)-3-amino-4-oxo-4-phenacyloxybutan-2-yl] (2S,4S)-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 URELGXUXCKIPHE-VDWYDZEJSA-N. The full InChI is InChI=1S/C37H53N5O10/c1-22-19-28(34(47)51-24(3)30(38)35(48)50-21-29(43)25-13-8-7-9-14-25)42(20-22)32(45)23(2)39-31(44)26-15-10-11-17-40(26)33(46)27-16-12-18-41(27)36(49)52-37(4,5)6/h7-9,13-14,22-24,26-28,30H,10-12,15-21,38H2,1-6H3,(H,39,44)/t22-,23-,24-,26-,27-,28-,30-/m0/s1.

What are the key properties of [(2S,3S)-3-amino-4-oxo-4-phenacyloxybutan-2-yl] (2S,4S)-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,3S)-3-amino-4-oxo-4-phenacyloxybutan-2-yl] (2S,4S)-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 727.86 g/mol, XLogP of 2.19, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-amino-4-oxo-4-phenacyloxybutan-2-yl] (2S,4S)-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 134352246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).