benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

C36H49N3O8 — CID 155768093

About benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 155768093) has the molecular formula C36H49N3O8 and a molecular weight of 651.80 g/mol. Its IUPAC name is benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
• PubChem CID: 155768093
• Molecular Formula: C36H49N3O8
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.35
• IUPAC Name: benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
• SMILES: COC(=O)[C@@H](CC(C)C)N(CCC(=O)CCc1ccccc1)C(=O)[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H49N3O8/c1-25(2)21-31(33(42)45-6)38(20-19-29(40)18-17-26-13-9-7-10-14-26)32(41)30-22-28(37-34(43)47-36(3,4)5)23-39(30)35(44)46-24-27-15-11-8-12-16-27/h7-16,25,28,30-31H,17-24H2,1-6H3,(H,37,43)/t28-,30+,31-/m1/s1
• InChIKey: SETWAZLRHQIEAU-WEAWZCMZSA-N
• XLogP: 5.30
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (CID 155768093) is benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is COC(=O)[C@@H](CC(C)C)N(CCC(=O)CCc1ccccc1)C(=O)[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?

The InChIKey is SETWAZLRHQIEAU-WEAWZCMZSA-N. The full InChI is InChI=1S/C36H49N3O8/c1-25(2)21-31(33(42)45-6)38(20-19-29(40)18-17-26-13-9-7-10-14-26)32(41)30-22-28(37-34(43)47-36(3,4)5)23-39(30)35(44)46-24-27-15-11-8-12-16-27/h7-16,25,28,30-31H,17-24H2,1-6H3,(H,37,43)/t28-,30+,31-/m1/s1.

What are the key properties of benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?

benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 651.80 g/mol, XLogP of 5.30, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,4R)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(3-oxo-5-phenylpentyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155768093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).