[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate

C25H34N2O8S — CID 87270144

IUPAC[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OC(=O)[C@H](N)CCCCN)c2)c(OC)c1
InChIInChI=1S/C25H34N2O8S/c1-31-18-14-22(33-3)19(23(15-18)34-4)10-12-36(29,30)16-17-8-9-21(32-2)24(13-17)35-25(28)20(27)7-5-6-11-26/h8-10,12-15,20H,5-7,11,16,26-27H2,1-4H3/b12-10+/t20-/m1/s1
InChIKeyMRMJZPLCPSKWMD-ZAHGZRRWSA-N
MW522.62 g/mol
LogP2.67
Rot. Bonds14

About [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate

[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate (PubChem CID 87270144) has the molecular formula C25H34N2O8S and a molecular weight of 522.62 g/mol. Its IUPAC name is [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate.

Molecular Properties

Compound Name[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate
PubChem CID87270144
Molecular FormulaC25H34N2O8S
Molecular Weight522.62 g/mol
Exact Mass522.20
IUPAC Name[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OC(=O)[C@H](N)CCCCN)c2)c(OC)c1
InChIInChI=1S/C25H34N2O8S/c1-31-18-14-22(33-3)19(23(15-18)34-4)10-12-36(29,30)16-17-8-9-21(32-2)24(13-17)35-25(28)20(27)7-5-6-11-26/h8-10,12-15,20H,5-7,11,16,26-27H2,1-4H3/b12-10+/t20-/m1/s1
InChIKeyMRMJZPLCPSKWMD-ZAHGZRRWSA-N
XLogP2.67
TPSA149.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
CID 90827301
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-aminoacetate
CID 11396794
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2,2-difluoroacetate
CID 11751795
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate
CID 72968130
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 3,5-diaminobenzoate
CID 11443926
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-phosphonooxyacetate
CID 87269961
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate
CID 11364616
methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate
CID 70685313
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 3,5-dinitrobenzoate
CID 11433261
methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate
CID 171137401
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]guanidine
CID 85096180
N-(3-amino-4-methoxyphenyl)-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide;(2S)-2,6-diaminohexanamide
CID 67318094

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate?
The IUPAC name of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate (CID 87270144) is [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate.
What is the SMILES notation for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate?
The canonical SMILES for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OC(=O)[C@H](N)CCCCN)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate?
The InChIKey is MRMJZPLCPSKWMD-ZAHGZRRWSA-N. The full InChI is InChI=1S/C25H34N2O8S/c1-31-18-14-22(33-3)19(23(15-18)34-4)10-12-36(29,30)16-17-8-9-21(32-2)24(13-17)35-25(28)20(27)7-5-6-11-26/h8-10,12-15,20H,5-7,11,16,26-27H2,1-4H3/b12-10+/t20-/m1/s1.
What are the key properties of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate?
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate has a molecular weight of 522.62 g/mol, XLogP of 2.67, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate is sourced from PubChem (CID 87270144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).