1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione

C26H47NO7S2 — CID 157154053

About 1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione

1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione (PubChem CID 157154053) has the molecular formula C26H47NO7S2 and a molecular weight of 549.80 g/mol. Its IUPAC name is 1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione
• PubChem CID: 157154053
• Molecular Formula: C26H47NO7S2
• Molecular Weight: 549.80 g/mol
• Exact Mass: 549.28
• IUPAC Name: 1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione
• SMILES: COC[C@H]1C[C@H](OC)CN1C(=O)CCCCC(=O)CCC(C)(C)SSCCOCCOCCC(C)=O
• InChI: InChI=1S/C26H47NO7S2/c1-21(28)11-13-33-14-15-34-16-17-35-36-26(2,3)12-10-23(29)8-6-7-9-25(30)27-19-24(32-5)18-22(27)20-31-4/h22,24H,6-20H2,1-5H3/t22-,24+/m1/s1
• InChIKey: PCWNLHOSMSYZRU-VWNXMTODSA-N
• XLogP: 4.33
• TPSA: 91.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.80
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione?

The IUPAC name of 1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione (CID 157154053) is 1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione.

What is the SMILES notation for 1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione?

The canonical SMILES for 1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione is COC[C@H]1C[C@H](OC)CN1C(=O)CCCCC(=O)CCC(C)(C)SSCCOCCOCCC(C)=O.

What is the InChIKey of 1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione?

The InChIKey is PCWNLHOSMSYZRU-VWNXMTODSA-N. The full InChI is InChI=1S/C26H47NO7S2/c1-21(28)11-13-33-14-15-34-16-17-35-36-26(2,3)12-10-23(29)8-6-7-9-25(30)27-19-24(32-5)18-22(27)20-31-4/h22,24H,6-20H2,1-5H3/t22-,24+/m1/s1.

What are the key properties of 1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione?

1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione has a molecular weight of 549.80 g/mol, XLogP of 4.33, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione is sourced from PubChem (CID 157154053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).