(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]disulfanyl]acetyl]amino]acetyl]amino]acetate

C30H31N3O6S2 — CID 143638608

About (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]disulfanyl]acetyl]amino]acetyl]amino]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]disulfanyl]acetyl]amino]acetyl]amino]acetate (PubChem CID 143638608) has the molecular formula C30H31N3O6S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]disulfanyl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]disulfanyl]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 143638608
• Molecular Formula: C30H31N3O6S2
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.17
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]disulfanyl]acetyl]amino]acetyl]amino]acetate
• SMILES: CC1C=CC=C(C(SSCC(=O)NCC(=O)NCC(=O)ON2C(=O)CCC2=O)(c2ccccc2)c2ccccc2)C1
• InChI: InChI=1S/C30H31N3O6S2/c1-21-9-8-14-24(17-21)30(22-10-4-2-5-11-22,23-12-6-3-7-13-23)41-40-20-26(35)31-18-25(34)32-19-29(38)39-33-27(36)15-16-28(33)37/h2-14,21H,15-20H2,1H3,(H,31,35)(H,32,34)
• InChIKey: MRGGCPIMOMNRAE-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]disulfanyl]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]disulfanyl]acetyl]amino]acetyl]amino]acetate (CID 143638608) is (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]disulfanyl]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]disulfanyl]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]disulfanyl]acetyl]amino]acetyl]amino]acetate is CC1C=CC=C(C(SSCC(=O)NCC(=O)NCC(=O)ON2C(=O)CCC2=O)(c2ccccc2)c2ccccc2)C1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]disulfanyl]acetyl]amino]acetyl]amino]acetate?

The InChIKey is MRGGCPIMOMNRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6S2/c1-21-9-8-14-24(17-21)30(22-10-4-2-5-11-22,23-12-6-3-7-13-23)41-40-20-26(35)31-18-25(34)32-19-29(38)39-33-27(36)15-16-28(33)37/h2-14,21H,15-20H2,1H3,(H,31,35)(H,32,34).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]disulfanyl]acetyl]amino]acetyl]amino]acetate?

(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]disulfanyl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 593.73 g/mol, XLogP of 3.67, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]disulfanyl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 143638608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).