[4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-1-[[2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate

C45H55N7O11S2 — CID 10102335

About [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-1-[[2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate

[4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-1-[[2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate (PubChem CID 10102335) has the molecular formula C45H55N7O11S2 and a molecular weight of 934.11 g/mol. Its IUPAC name is [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-1-[[2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-1-[[2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate
• PubChem CID: 10102335
• Molecular Formula: C45H55N7O11S2
• Molecular Weight: 934.11 g/mol
• Exact Mass: 933.34
• IUPAC Name: [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-1-[[2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate
• SMILES: CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)N1C(=O)CCC1=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C45H55N7O11S2/c1-3-4-13-35(42(56)46-23-21-29-10-6-5-7-11-29)50-44(58)37(26-31-27-47-34-14-9-8-12-33(31)34)49-39(53)28-48-43(57)36(22-24-64-2)51-45(59)38(52-40(54)19-20-41(52)55)25-30-15-17-32(18-16-30)63-65(60,61)62/h5-12,14-18,27,35-38,47H,3-4,13,19-26,28H2,1-2H3,(H,46,56)(H,48,57)(H,49,53)(H,50,58)(H,51,59)(H,60,61,62)/t35-,36-,37+,38-/m0/s1
• InChIKey: ZCGGOMFJUCFPIH-DYLMPHRMSA-N
• XLogP: 2.53
• TPSA: 262.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.11
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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)-1-[[2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate?

The IUPAC name of [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-1-[[2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate (CID 10102335) is [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-1-[[2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate.

What is the SMILES notation for [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-1-[[2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate?

The canonical SMILES for [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-1-[[2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate is CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)N1C(=O)CCC1=O)C(=O)NCCc1ccccc1.

What is the InChIKey of [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-1-[[2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate?

The InChIKey is ZCGGOMFJUCFPIH-DYLMPHRMSA-N. The full InChI is InChI=1S/C45H55N7O11S2/c1-3-4-13-35(42(56)46-23-21-29-10-6-5-7-11-29)50-44(58)37(26-31-27-47-34-14-9-8-12-33(31)34)49-39(53)28-48-43(57)36(22-24-64-2)51-45(59)38(52-40(54)19-20-41(52)55)25-30-15-17-32(18-16-30)63-65(60,61)62/h5-12,14-18,27,35-38,47H,3-4,13,19-26,28H2,1-2H3,(H,46,56)(H,48,57)(H,49,53)(H,50,58)(H,51,59)(H,60,61,62)/t35-,36-,37+,38-/m0/s1.

What are the key properties of [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-1-[[2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate?

[4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-1-[[2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate has a molecular weight of 934.11 g/mol, XLogP of 2.53, 25 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-[[(2S)-1-[[2-[[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 10102335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).