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

C27H46N2O6S4 — CID 166004719

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

1-[3-[[1-[[3-(1-carboxypyrrolidin-2-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctan-2-yl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 166004719) has the molecular formula C27H46N2O6S4 and a molecular weight of 622.94 g/mol. Its IUPAC name is 1-[3-[[1-[[3-(1-carboxypyrrolidin-2-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctan-2-yl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[1-[[3-(1-carboxypyrrolidin-2-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctan-2-yl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 166004719
• Molecular Formula: C27H46N2O6S4
• Molecular Weight: 622.94 g/mol
• Exact Mass: 622.22
• IUPAC Name: 1-[3-[[1-[[3-(1-carboxypyrrolidin-2-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctan-2-yl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)CCCCC(CSSCC(C)C(=O)C1CCCN1C(=O)O)SSCC(C)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C27H46N2O6S4/c1-18(2)9-5-6-10-21(39-38-16-20(4)25(31)28-13-8-12-23(28)26(32)33)17-37-36-15-19(3)24(30)22-11-7-14-29(22)27(34)35/h18-23H,5-17H2,1-4H3,(H,32,33)(H,34,35)
• InChIKey: XJGQGCZMDKAUHL-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.94
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[1-[[3-(1-carboxypyrrolidin-2-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctan-2-yl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-[[1-[[3-(1-carboxypyrrolidin-2-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctan-2-yl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (CID 166004719) is 1-[3-[[1-[[3-(1-carboxypyrrolidin-2-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctan-2-yl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[3-[[1-[[3-(1-carboxypyrrolidin-2-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctan-2-yl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is CC(C)CCCCC(CSSCC(C)C(=O)C1CCCN1C(=O)O)SSCC(C)C(=O)N1CCCC1C(=O)O.

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

The InChIKey is XJGQGCZMDKAUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O6S4/c1-18(2)9-5-6-10-21(39-38-16-20(4)25(31)28-13-8-12-23(28)26(32)33)17-37-36-15-19(3)24(30)22-11-7-14-29(22)27(34)35/h18-23H,5-17H2,1-4H3,(H,32,33)(H,34,35).

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

1-[3-[[1-[[3-(1-carboxypyrrolidin-2-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctan-2-yl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 622.94 g/mol, XLogP of 6.39, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[1-[[3-(1-carboxypyrrolidin-2-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctan-2-yl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166004719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).