[3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate

C41H45N3O12 — CID 58654251

IUPAC[3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate
SMILESCNc1ccc(C=C(COC(=O)Nc2ccc(C=C(COC(C)=O)COC(C)=O)cc2)COC(=O)Nc2ccc(C=C(COC(C)=O)COC(C)=O)cc2)cc1
InChIInChI=1S/C41H45N3O12/c1-27(45)51-21-34(22-52-28(2)46)18-32-8-14-38(15-9-32)43-40(49)55-25-36(20-31-6-12-37(42-5)13-7-31)26-56-41(50)44-39-16-10-33(11-17-39)19-35(23-53-29(3)47)24-54-30(4)48/h6-20,42H,21-26H2,1-5H3,(H,43,49)(H,44,50)
InChIKeyLUYLVNIHJZOSHG-UHFFFAOYSA-N
MW771.82 g/mol
LogP6.63
Rot. Bonds18

About [3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate

[3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate (PubChem CID 58654251) has the molecular formula C41H45N3O12 and a molecular weight of 771.82 g/mol. Its IUPAC name is [3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate
PubChem CID58654251
Molecular FormulaC41H45N3O12
Molecular Weight771.82 g/mol
Exact Mass771.30
IUPAC Name[3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate
SMILESCNc1ccc(C=C(COC(=O)Nc2ccc(C=C(COC(C)=O)COC(C)=O)cc2)COC(=O)Nc2ccc(C=C(COC(C)=O)COC(C)=O)cc2)cc1
InChIInChI=1S/C41H45N3O12/c1-27(45)51-21-34(22-52-28(2)46)18-32-8-14-38(15-9-32)43-40(49)55-25-36(20-31-6-12-37(42-5)13-7-31)26-56-41(50)44-39-16-10-33(11-17-39)19-35(23-53-29(3)47)24-54-30(4)48/h6-20,42H,21-26H2,1-5H3,(H,43,49)(H,44,50)
InChIKeyLUYLVNIHJZOSHG-UHFFFAOYSA-N
XLogP6.63
TPSA193.89 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.82
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate with MolForge

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Related Compounds

[(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide
CID 142894517
ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate
CID 143755056
4-[(Z)-2-(methoxymethyl)but-1-enyl]-N-methylaniline
CID 142894520
N-methyl-4-(2-methylprop-1-enyl)aniline
CID 54423846
[4-[[4-(methylamino)phenyl]methoxycarbonylamino]phenyl]methyl formate
CID 130458380
[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enyl] acetate
CID 14320460
[4-[4-(methylamino)phenyl]phenyl]methyl acetate
CID 160628710
[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl] acetate
CID 86691876
2-fluoroethyl N-[4-(2-fluoroethoxycarbonylamino)phenyl]carbamate
CID 121003503
(2-methyl-3-phenylprop-2-enyl) acetate
CID 3085847
bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate
CID 15987153
[(E)-4-(4-acetamidophenoxy)-2-methylbut-2-enyl] acetate
CID 70553752

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate?
The IUPAC name of [3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate (CID 58654251) is [3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate.
What is the SMILES notation for [3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate?
The canonical SMILES for [3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate is CNc1ccc(C=C(COC(=O)Nc2ccc(C=C(COC(C)=O)COC(C)=O)cc2)COC(=O)Nc2ccc(C=C(COC(C)=O)COC(C)=O)cc2)cc1.
What is the InChIKey of [3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate?
The InChIKey is LUYLVNIHJZOSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O12/c1-27(45)51-21-34(22-52-28(2)46)18-32-8-14-38(15-9-32)43-40(49)55-25-36(20-31-6-12-37(42-5)13-7-31)26-56-41(50)44-39-16-10-33(11-17-39)19-35(23-53-29(3)47)24-54-30(4)48/h6-20,42H,21-26H2,1-5H3,(H,43,49)(H,44,50).
What are the key properties of [3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate?
[3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate has a molecular weight of 771.82 g/mol, XLogP of 6.63, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate is sourced from PubChem (CID 58654251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).