1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

C30H50N2O8S4 — CID 165172991

About 1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 165172991) has the molecular formula C30H50N2O8S4 and a molecular weight of 695.00 g/mol. Its IUPAC name is 1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 165172991
• Molecular Formula: C30H50N2O8S4
• Molecular Weight: 695.00 g/mol
• Exact Mass: 694.25
• IUPAC Name: 1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(CSSCC(CCCCC(=O)OC(C)C(C)C)SSCC(C)C(=O)N1CCCC1C(=O)O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C30H50N2O8S4/c1-19(2)22(5)40-26(33)13-7-6-10-23(44-43-17-21(4)28(35)32-15-9-12-25(32)30(38)39)18-42-41-16-20(3)27(34)31-14-8-11-24(31)29(36)37/h19-25H,6-18H2,1-5H3,(H,36,37)(H,38,39)
• InChIKey: UYOJZAFRZLPXFX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 141.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.00
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (CID 165172991) is 1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is CC(CSSCC(CCCCC(=O)OC(C)C(C)C)SSCC(C)C(=O)N1CCCC1C(=O)O)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UYOJZAFRZLPXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2O8S4/c1-19(2)22(5)40-26(33)13-7-6-10-23(44-43-17-21(4)28(35)32-15-9-12-25(32)30(38)39)18-42-41-16-20(3)27(34)31-14-8-11-24(31)29(36)37/h19-25H,6-18H2,1-5H3,(H,36,37)(H,38,39).

What are the key properties of 1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?

1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 695.00 g/mol, XLogP of 5.69, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165172991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).