(2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide

C40H64N4O8S — CID 147420204

About (2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide

(2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide (PubChem CID 147420204) has the molecular formula C40H64N4O8S and a molecular weight of 761.04 g/mol. Its IUPAC name is (2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide.

Molecular Properties

• Compound Name: (2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide
• PubChem CID: 147420204
• Molecular Formula: C40H64N4O8S
• Molecular Weight: 761.04 g/mol
• Exact Mass: 760.44
• IUPAC Name: (2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide
• SMILES: CC(CSC(C)(C)C)C(=O)CCCCCCCNC(=O)[C@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)CCN1C(=O)CC(C(C)(C)C)C1=O
• InChI: InChI=1S/C40H64N4O8S/c1-28(27-53-40(5,6)7)32(46)16-11-9-8-10-13-22-42-37(51)29(15-12-14-21-41-33(47)20-24-43-34(48)17-18-35(43)49)25-30(45)19-23-44-36(50)26-31(38(44)52)39(2,3)4/h17-18,28-29,31H,8-16,19-27H2,1-7H3,(H,41,47)(H,42,51)/t28?,29-,31?/m1/s1
• InChIKey: DSIGBDKYFARFJS-HOMBNQQCSA-N
• XLogP: 5.17
• TPSA: 167.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.04
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide?

The IUPAC name of (2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide (CID 147420204) is (2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide.

What is the SMILES notation for (2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide?

The canonical SMILES for (2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide is CC(CSC(C)(C)C)C(=O)CCCCCCCNC(=O)[C@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)CCN1C(=O)CC(C(C)(C)C)C1=O.

What is the InChIKey of (2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide?

The InChIKey is DSIGBDKYFARFJS-HOMBNQQCSA-N. The full InChI is InChI=1S/C40H64N4O8S/c1-28(27-53-40(5,6)7)32(46)16-11-9-8-10-13-22-42-37(51)29(15-12-14-21-41-33(47)20-24-43-34(48)17-18-35(43)49)25-30(45)19-23-44-36(50)26-31(38(44)52)39(2,3)4/h17-18,28-29,31H,8-16,19-27H2,1-7H3,(H,41,47)(H,42,51)/t28?,29-,31?/m1/s1.

What are the key properties of (2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide?

(2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide has a molecular weight of 761.04 g/mol, XLogP of 5.17, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(10-tert-butylsulfanyl-9-methyl-8-oxodecyl)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-4-oxohexanamide is sourced from PubChem (CID 147420204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).