methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate

C34H36N2O6S — CID 42628452

About methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate (PubChem CID 42628452) has the molecular formula C34H36N2O6S and a molecular weight of 600.74 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate
• PubChem CID: 42628452
• Molecular Formula: C34H36N2O6S
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.23
• IUPAC Name: methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C34H36N2O6S/c1-41-33(37)31(23-27-15-7-3-8-16-27)35(25-29-19-11-5-12-20-29)43(39,40)36(26-30-21-13-6-14-22-30)32(34(38)42-2)24-28-17-9-4-10-18-28/h3-22,31-32H,23-26H2,1-2H3/t31-,32-/m0/s1
• InChIKey: JEUQZHDINJHETL-ACHIHNKUSA-N
• XLogP: 4.80
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate (CID 42628452) is methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate?

The InChIKey is JEUQZHDINJHETL-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H36N2O6S/c1-41-33(37)31(23-27-15-7-3-8-16-27)35(25-29-19-11-5-12-20-29)43(39,40)36(26-30-21-13-6-14-22-30)32(34(38)42-2)24-28-17-9-4-10-18-28/h3-22,31-32H,23-26H2,1-2H3/t31-,32-/m0/s1.

What are the key properties of methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate has a molecular weight of 600.74 g/mol, XLogP of 4.80, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 42628452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).