2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate

C29H34N2O8S2 — CID 86750984

IUPAC2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate
SMILESCOc1cc([C@H]2SC[C@H](c3cc(OC)c(OCCOC(=O)NCc4ccccn4)c(OC)c3)S2)cc(OC)c1OC
InChIInChI=1S/C29H34N2O8S2/c1-33-21-14-19(15-22(34-2)26(21)37-5)28-40-17-25(41-28)18-12-23(35-3)27(24(13-18)36-4)38-10-11-39-29(32)31-16-20-8-6-7-9-30-20/h6-9,12-15,25,28H,10-11,16-17H2,1-5H3,(H,31,32)/t25-,28+/m1/s1
InChIKeyGSHZMLOPUWXZPV-NAKRPHOHSA-N
MW602.73 g/mol
LogP5.65
Rot. Bonds13

About 2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate

2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate (PubChem CID 86750984) has the molecular formula C29H34N2O8S2 and a molecular weight of 602.73 g/mol. Its IUPAC name is 2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate
PubChem CID86750984
Molecular FormulaC29H34N2O8S2
Molecular Weight602.73 g/mol
Exact Mass602.18
IUPAC Name2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate
SMILESCOc1cc([C@H]2SC[C@H](c3cc(OC)c(OCCOC(=O)NCc4ccccn4)c(OC)c3)S2)cc(OC)c1OC
InChIInChI=1S/C29H34N2O8S2/c1-33-21-14-19(15-22(34-2)26(21)37-5)28-40-17-25(41-28)18-12-23(35-3)27(24(13-18)36-4)38-10-11-39-29(32)31-16-20-8-6-7-9-30-20/h6-9,12-15,25,28H,10-11,16-17H2,1-5H3,(H,31,32)/t25-,28+/m1/s1
InChIKeyGSHZMLOPUWXZPV-NAKRPHOHSA-N
XLogP5.65
TPSA106.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate?
The IUPAC name of 2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate (CID 86750984) is 2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate.
What is the SMILES notation for 2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate?
The canonical SMILES for 2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate is COc1cc([C@H]2SC[C@H](c3cc(OC)c(OCCOC(=O)NCc4ccccn4)c(OC)c3)S2)cc(OC)c1OC.
What is the InChIKey of 2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate?
The InChIKey is GSHZMLOPUWXZPV-NAKRPHOHSA-N. The full InChI is InChI=1S/C29H34N2O8S2/c1-33-21-14-19(15-22(34-2)26(21)37-5)28-40-17-25(41-28)18-12-23(35-3)27(24(13-18)36-4)38-10-11-39-29(32)31-16-20-8-6-7-9-30-20/h6-9,12-15,25,28H,10-11,16-17H2,1-5H3,(H,31,32)/t25-,28+/m1/s1.
What are the key properties of 2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate?
2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 602.73 g/mol, XLogP of 5.65, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethoxy-4-[(2S,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 86750984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).