(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid

C32H32N4O7S — CID 59954166

About (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid

(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid (PubChem CID 59954166) has the molecular formula C32H32N4O7S and a molecular weight of 616.70 g/mol. Its IUPAC name is (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid
• PubChem CID: 59954166
• Molecular Formula: C32H32N4O7S
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.20
• IUPAC Name: (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid
• SMILES: COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H32N4O7S/c1-20-33-32(43-36-20)23-13-14-27(42-2)24(15-23)16-28(38)35-30(22-11-7-4-8-12-22)31(41)34-25(17-29(39)40)26(37)19-44-18-21-9-5-3-6-10-21/h3-15,25,30H,16-19H2,1-2H3,(H,34,41)(H,35,38)(H,39,40)/t25-,30-/m0/s1
• InChIKey: UMDJGFXDSPUNEZ-QCDSWUKFSA-N
• XLogP: 3.92
• TPSA: 160.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid?

The IUPAC name of (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid (CID 59954166) is (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid?

The canonical SMILES for (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid is COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)c1ccccc1.

What is the InChIKey of (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid?

The InChIKey is UMDJGFXDSPUNEZ-QCDSWUKFSA-N. The full InChI is InChI=1S/C32H32N4O7S/c1-20-33-32(43-36-20)23-13-14-27(42-2)24(15-23)16-28(38)35-30(22-11-7-4-8-12-22)31(41)34-25(17-29(39)40)26(37)19-44-18-21-9-5-3-6-10-21/h3-15,25,30H,16-19H2,1-2H3,(H,34,41)(H,35,38)(H,39,40)/t25-,30-/m0/s1.

What are the key properties of (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid?

(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid has a molecular weight of 616.70 g/mol, XLogP of 3.92, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-2-phenylacetyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 59954166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).