benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C32H37N3O8S — CID 67138423

About benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 67138423) has the molecular formula C32H37N3O8S and a molecular weight of 623.73 g/mol. Its IUPAC name is benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 67138423
• Molecular Formula: C32H37N3O8S
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.23
• IUPAC Name: benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COc1ccc(CN2C(=O)CN(Cc3cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)c3)S2(=O)=O)cc1
• InChI: InChI=1S/C32H37N3O8S/c1-32(2,3)43-31(38)33-28(30(37)42-22-24-9-6-5-7-10-24)18-25-11-8-12-26(17-25)19-34-21-29(36)35(44(34,39)40)20-23-13-15-27(41-4)16-14-23/h5-17,28H,18-22H2,1-4H3,(H,33,38)/t28-/m0/s1
• InChIKey: FKPCXXBPCYXJJS-NDEPHWFRSA-N
• XLogP: 3.96
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 67138423) is benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1ccc(CN2C(=O)CN(Cc3cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)c3)S2(=O)=O)cc1.

What is the InChIKey of benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is FKPCXXBPCYXJJS-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H37N3O8S/c1-32(2,3)43-31(38)33-28(30(37)42-22-24-9-6-5-7-10-24)18-25-11-8-12-26(17-25)19-34-21-29(36)35(44(34,39)40)20-23-13-15-27(41-4)16-14-23/h5-17,28H,18-22H2,1-4H3,(H,33,38)/t28-/m0/s1.

What are the key properties of benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 623.73 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[3-[[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 67138423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).