S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate

C34H36N4O6S — CID 18391640

About S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate

S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate (PubChem CID 18391640) has the molecular formula C34H36N4O6S and a molecular weight of 628.75 g/mol. Its IUPAC name is S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

• Compound Name: S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate
• PubChem CID: 18391640
• Molecular Formula: C34H36N4O6S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.24
• IUPAC Name: S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate
• SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(SC(C)=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C34H36N4O6S/c1-20(2)17-27(31(41)36-28(30(40)35-4)18-22-11-6-5-7-12-22)37-32(42)29(45-21(3)39)23-13-10-14-24(19-23)38-33(43)25-15-8-9-16-26(25)34(38)44/h5-16,19-20,27-29H,17-18H2,1-4H3,(H,35,40)(H,36,41)(H,37,42)/t27-,28-,29?/m0/s1
• InChIKey: UBDWCBGZJBFZAG-ASYYUYISSA-N
• XLogP: 3.81
• TPSA: 141.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate?

The IUPAC name of S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate (CID 18391640) is S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate.

What is the SMILES notation for S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate?

The canonical SMILES for S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(SC(C)=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1.

What is the InChIKey of S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate?

The InChIKey is UBDWCBGZJBFZAG-ASYYUYISSA-N. The full InChI is InChI=1S/C34H36N4O6S/c1-20(2)17-27(31(41)36-28(30(40)35-4)18-22-11-6-5-7-12-22)37-32(42)29(45-21(3)39)23-13-10-14-24(19-23)38-33(43)25-15-8-9-16-26(25)34(38)44/h5-16,19-20,27-29H,17-18H2,1-4H3,(H,35,40)(H,36,41)(H,37,42)/t27-,28-,29?/m0/s1.

What are the key properties of S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate?

S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate has a molecular weight of 628.75 g/mol, XLogP of 3.81, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 18391640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).