methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate

C40H46N4O8 — CID 10439777

About methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate

methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate (PubChem CID 10439777) has the molecular formula C40H46N4O8 and a molecular weight of 710.83 g/mol. Its IUPAC name is methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate
• PubChem CID: 10439777
• Molecular Formula: C40H46N4O8
• Molecular Weight: 710.83 g/mol
• Exact Mass: 710.33
• IUPAC Name: methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate
• SMILES: COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@](Cc2ccccc2)(C(=O)OC)C[C@H]1CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H46N4O8/c1-39(2,3)52-38(49)43-32(21-28-24-41-31-19-13-12-18-30(28)31)34(45)42-25-29-23-40(37(48)51-5,22-27-16-10-7-11-17-27)36(47)44(29)33(35(46)50-4)20-26-14-8-6-9-15-26/h6-19,24,29,32-33,41H,20-23,25H2,1-5H3,(H,42,45)(H,43,49)/t29-,32+,33-,40-/m0/s1
• InChIKey: BYCVACNVUOFNFI-KYFHGJOUSA-N
• XLogP: 4.51
• TPSA: 156.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.83
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate?

The IUPAC name of methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate (CID 10439777) is methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate?

The canonical SMILES for methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate is COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@](Cc2ccccc2)(C(=O)OC)C[C@H]1CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate?

The InChIKey is BYCVACNVUOFNFI-KYFHGJOUSA-N. The full InChI is InChI=1S/C40H46N4O8/c1-39(2,3)52-38(49)43-32(21-28-24-41-31-19-13-12-18-30(28)31)34(45)42-25-29-23-40(37(48)51-5,22-27-16-10-7-11-17-27)36(47)44(29)33(35(46)50-4)20-26-14-8-6-9-15-26/h6-19,24,29,32-33,41H,20-23,25H2,1-5H3,(H,42,45)(H,43,49)/t29-,32+,33-,40-/m0/s1.

What are the key properties of methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate?

methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate has a molecular weight of 710.83 g/mol, XLogP of 4.51, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,5S)-3-benzyl-5-[[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 10439777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).