methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate

C24H32N2O8S2 — CID 101093576

IUPACmethyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate
SMILESCOC(=O)NCCc1cc(OC)c(OC)cc1SSc1cc(OC)c(OC)cc1CCNC(=O)OC
InChIInChI=1S/C24H32N2O8S2/c1-29-17-11-15(7-9-25-23(27)33-5)21(13-19(17)31-3)35-36-22-14-20(32-4)18(30-2)12-16(22)8-10-26-24(28)34-6/h11-14H,7-10H2,1-6H3,(H,25,27)(H,26,28)
InChIKeyPQHCRKROHFWQBV-UHFFFAOYSA-N
MW540.66 g/mol
LogP4.32
Rot. Bonds13

About methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate

methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate (PubChem CID 101093576) has the molecular formula C24H32N2O8S2 and a molecular weight of 540.66 g/mol. Its IUPAC name is methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate
PubChem CID101093576
Molecular FormulaC24H32N2O8S2
Molecular Weight540.66 g/mol
Exact Mass540.16
IUPAC Namemethyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate
SMILESCOC(=O)NCCc1cc(OC)c(OC)cc1SSc1cc(OC)c(OC)cc1CCNC(=O)OC
InChIInChI=1S/C24H32N2O8S2/c1-29-17-11-15(7-9-25-23(27)33-5)21(13-19(17)31-3)35-36-22-14-20(32-4)18(30-2)12-16(22)8-10-26-24(28)34-6/h11-14H,7-10H2,1-6H3,(H,25,27)(H,26,28)
InChIKeyPQHCRKROHFWQBV-UHFFFAOYSA-N
XLogP4.32
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate with MolForge

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Related Compounds

methyl N-[2-(2-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 15659643
methyl N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamate
CID 110788778
N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide
CID 86043168
[4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate
CID 56640944
1-methyl-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 115169404
tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate
CID 11420477
ethylcarbamoyloxymethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944840
1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea
CID 115192926
methyl N-[2-(2,4-dimethylphenyl)ethyl]carbamate
CID 110787753
N-[2-(2-ethenyl-4,5-dimethoxyphenyl)ethyl]acetamide
CID 15381971
methyl N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]carbamate
CID 110789555
2-(2-methoxy-4,5-dimethylphenyl)ethylcarbamic acid
CID 115171106

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate (CID 101093576) is methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate is COC(=O)NCCc1cc(OC)c(OC)cc1SSc1cc(OC)c(OC)cc1CCNC(=O)OC.
What is the InChIKey of methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate?
The InChIKey is PQHCRKROHFWQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O8S2/c1-29-17-11-15(7-9-25-23(27)33-5)21(13-19(17)31-3)35-36-22-14-20(32-4)18(30-2)12-16(22)8-10-26-24(28)34-6/h11-14H,7-10H2,1-6H3,(H,25,27)(H,26,28).
What are the key properties of methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate?
methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate has a molecular weight of 540.66 g/mol, XLogP of 4.32, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate is sourced from PubChem (CID 101093576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).