2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

C31H45N3O6S2 — CID 154621478

About 2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (PubChem CID 154621478) has the molecular formula C31H45N3O6S2 and a molecular weight of 619.85 g/mol. Its IUPAC name is 2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: 2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
• PubChem CID: 154621478
• Molecular Formula: C31H45N3O6S2
• Molecular Weight: 619.85 g/mol
• Exact Mass: 619.27
• IUPAC Name: 2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
• SMILES: COc1cc(C(=O)N2CCC[C@H]2CO)c(NC(=O)OCC(C)SSc2ccccn2)cc1OCCCCCC(C)(C)C
• InChI: InChI=1S/C31H45N3O6S2/c1-22(41-42-28-13-7-9-15-32-28)21-40-30(37)33-25-19-27(39-17-10-6-8-14-31(2,3)4)26(38-5)18-24(25)29(36)34-16-11-12-23(34)20-35/h7,9,13,15,18-19,22-23,35H,6,8,10-12,14,16-17,20-21H2,1-5H3,(H,33,37)/t22?,23-/m0/s1
• InChIKey: HJUWXUMPRHXHSD-WCSIJFPASA-N
• XLogP: 7.05
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.85
LogP ≤ 5	7.05
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': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

The IUPAC name of 2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (CID 154621478) is 2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.

What is the SMILES notation for 2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

The canonical SMILES for 2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is COc1cc(C(=O)N2CCC[C@H]2CO)c(NC(=O)OCC(C)SSc2ccccn2)cc1OCCCCCC(C)(C)C.

What is the InChIKey of 2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

The InChIKey is HJUWXUMPRHXHSD-WCSIJFPASA-N. The full InChI is InChI=1S/C31H45N3O6S2/c1-22(41-42-28-13-7-9-15-32-28)21-40-30(37)33-25-19-27(39-17-10-6-8-14-31(2,3)4)26(38-5)18-24(25)29(36)34-16-11-12-23(34)20-35/h7,9,13,15,18-19,22-23,35H,6,8,10-12,14,16-17,20-21H2,1-5H3,(H,33,37)/t22?,23-/m0/s1.

What are the key properties of 2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate has a molecular weight of 619.85 g/mol, XLogP of 7.05, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 154621478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).