3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate

C25H32N2O6 — CID 175930852

IUPAC3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate
SMILESCOc1cc(C=Cc2ccc(OC(=O)OCCCNC(=O)C(N)C(C)C)cc2)cc(OC)c1
InChIInChI=1S/C25H32N2O6/c1-17(2)23(26)24(28)27-12-5-13-32-25(29)33-20-10-8-18(9-11-20)6-7-19-14-21(30-3)16-22(15-19)31-4/h6-11,14-17,23H,5,12-13,26H2,1-4H3,(H,27,28)
InChIKeyYMYVWXOCGKQODD-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.88
Rot. Bonds11

About 3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate

3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate (PubChem CID 175930852) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate.

Molecular Properties

Compound Name3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate
PubChem CID175930852
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate
SMILESCOc1cc(C=Cc2ccc(OC(=O)OCCCNC(=O)C(N)C(C)C)cc2)cc(OC)c1
InChIInChI=1S/C25H32N2O6/c1-17(2)23(26)24(28)27-12-5-13-32-25(29)33-20-10-8-18(9-11-20)6-7-19-14-21(30-3)16-22(15-19)31-4/h6-11,14-17,23H,5,12-13,26H2,1-4H3,(H,27,28)
InChIKeyYMYVWXOCGKQODD-UHFFFAOYSA-N
XLogP3.88
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate
CID 166885285
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate
CID 175392678
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride
CID 175392677
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbamate
CID 174666755
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride
CID 46190957
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] N,N-di(propan-2-yl)carbamate
CID 78127654
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate
CID 167524849
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
(2S)-2-amino-N-(3-methoxypropyl)-3-methylbutanamide
CID 22690621
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639
tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 175392716
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate?
The IUPAC name of 3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate (CID 175930852) is 3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate.
What is the SMILES notation for 3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate?
The canonical SMILES for 3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate is COc1cc(C=Cc2ccc(OC(=O)OCCCNC(=O)C(N)C(C)C)cc2)cc(OC)c1.
What is the InChIKey of 3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate?
The InChIKey is YMYVWXOCGKQODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-17(2)23(26)24(28)27-12-5-13-32-25(29)33-20-10-8-18(9-11-20)6-7-19-14-21(30-3)16-22(15-19)31-4/h6-11,14-17,23H,5,12-13,26H2,1-4H3,(H,27,28).
What are the key properties of 3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate?
3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate has a molecular weight of 456.54 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate is sourced from PubChem (CID 175930852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).