5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

C32H40N2O9S — CID 59954239

About 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 59954239) has the molecular formula C32H40N2O9S and a molecular weight of 628.74 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• PubChem CID: 59954239
• Molecular Formula: C32H40N2O9S
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.25
• IUPAC Name: 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• SMILES: CCOc1ccc(OC[C@H]2CCC(=O)O2)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
• InChI: InChI=1S/C32H40N2O9S/c1-4-41-27-12-10-23(42-17-24-11-13-30(39)43-24)14-22(27)15-28(36)34-31(20(2)3)32(40)33-25(16-29(37)38)26(35)19-44-18-21-8-6-5-7-9-21/h5-10,12,14,20,24-25,31H,4,11,13,15-19H2,1-3H3,(H,33,40)(H,34,36)(H,37,38)/t24-,25?,31+/m1/s1
• InChIKey: HMUGDJXCUCYTOJ-KMYPJYAZSA-N
• XLogP: 3.32
• TPSA: 157.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The IUPAC name of 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 59954239) is 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The canonical SMILES for 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is CCOc1ccc(OC[C@H]2CCC(=O)O2)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCc1ccccc1)C(C)C.

What is the InChIKey of 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The InChIKey is HMUGDJXCUCYTOJ-KMYPJYAZSA-N. The full InChI is InChI=1S/C32H40N2O9S/c1-4-41-27-12-10-23(42-17-24-11-13-30(39)43-24)14-22(27)15-28(36)34-31(20(2)3)32(40)33-25(16-29(37)38)26(35)19-44-18-21-8-6-5-7-9-21/h5-10,12,14,20,24-25,31H,4,11,13,15-19H2,1-3H3,(H,33,40)(H,34,36)(H,37,38)/t24-,25?,31+/m1/s1.

What are the key properties of 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 628.74 g/mol, XLogP of 3.32, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-ethoxy-5-[[(2R)-5-oxooxolan-2-yl]methoxy]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 59954239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).