[4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate

C28H34N4O9S2 — CID 10484200

About [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate

[4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate (PubChem CID 10484200) has the molecular formula C28H34N4O9S2 and a molecular weight of 634.73 g/mol. Its IUPAC name is [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate
• PubChem CID: 10484200
• Molecular Formula: C28H34N4O9S2
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.18
• IUPAC Name: [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate
• SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)N1C(=O)CCC1=O)C(=O)NCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C28H34N4O9S2/c1-42-16-14-22(27(36)30-18-24(33)29-15-13-19-5-3-2-4-6-19)31-28(37)23(32-25(34)11-12-26(32)35)17-20-7-9-21(10-8-20)41-43(38,39)40/h2-10,22-23H,11-18H2,1H3,(H,29,33)(H,30,36)(H,31,37)(H,38,39,40)/t22-,23-/m0/s1
• InChIKey: FNDCZFIFHXZWNN-GOTSBHOMSA-N
• XLogP: 0.64
• TPSA: 188.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate?

The IUPAC name of [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate (CID 10484200) is [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate.

What is the SMILES notation for [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate?

The canonical SMILES for [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate is CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)N1C(=O)CCC1=O)C(=O)NCC(=O)NCCc1ccccc1.

What is the InChIKey of [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate?

The InChIKey is FNDCZFIFHXZWNN-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H34N4O9S2/c1-42-16-14-22(27(36)30-18-24(33)29-15-13-19-5-3-2-4-6-19)31-28(37)23(32-25(34)11-12-26(32)35)17-20-7-9-21(10-8-20)41-43(38,39)40/h2-10,22-23H,11-18H2,1H3,(H,29,33)(H,30,36)(H,31,37)(H,38,39,40)/t22-,23-/m0/s1.

What are the key properties of [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate?

[4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate has a molecular weight of 634.73 g/mol, XLogP of 0.64, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 10484200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).