[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]phenyl]methyl acetate

C34H48N4O9S — CID 159741872

About [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]phenyl]methyl acetate

[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]phenyl]methyl acetate (PubChem CID 159741872) has the molecular formula C34H48N4O9S and a molecular weight of 688.84 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]phenyl]methyl acetate
• PubChem CID: 159741872
• Molecular Formula: C34H48N4O9S
• Molecular Weight: 688.84 g/mol
• Exact Mass: 688.31
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]phenyl]methyl acetate
• SMILES: CC(=O)OCc1ccc(NC(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)CCN2C(=O)C=CC2=O)CC(C)C)cc1
• InChI: InChI=1S/C34H48N4O9S/c1-21(2)17-25(19-27(40)13-15-38-30(41)11-12-31(38)42)32(43)37-29(18-22(3)4)34(45)36-28(14-16-48(6)46)33(44)35-26-9-7-24(8-10-26)20-47-23(5)39/h7-12,21-22,25,28-29H,13-20H2,1-6H3,(H,35,44)(H,36,45)(H,37,43)/t25-,28-,29-,48?/m0/s1
• InChIKey: XNXSGKVQFULMAB-ADVGEJOASA-N
• XLogP: 2.41
• TPSA: 185.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.84
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]phenyl]methyl acetate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]phenyl]methyl acetate (CID 159741872) is [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]phenyl]methyl acetate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]phenyl]methyl acetate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)CCN2C(=O)C=CC2=O)CC(C)C)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]phenyl]methyl acetate?

The InChIKey is XNXSGKVQFULMAB-ADVGEJOASA-N. The full InChI is InChI=1S/C34H48N4O9S/c1-21(2)17-25(19-27(40)13-15-38-30(41)11-12-31(38)42)32(43)37-29(18-22(3)4)34(45)36-28(14-16-48(6)46)33(44)35-26-9-7-24(8-10-26)20-47-23(5)39/h7-12,21-22,25,28-29H,13-20H2,1-6H3,(H,35,44)(H,36,45)(H,37,43)/t25-,28-,29-,48?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]phenyl]methyl acetate?

[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]phenyl]methyl acetate has a molecular weight of 688.84 g/mol, XLogP of 2.41, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 159741872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).