[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

C58H57N5O14 — CID 136930203

IUPAC[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
SMILESC=CC(=O)OCNC(=O)OCC(CC)(COC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C58H57N5O14/c1-7-48(65)71-32-57(6,33-72-49(66)8-2)63-56(70)75-36-58(10-4,35-74-55(69)59-37-76-50(67)9-3)34-73-54(68)38(5)77-45-29-30-46(47(64)31-45)53-61-51(43-25-21-41(22-26-43)39-17-13-11-14-18-39)60-52(62-53)44-27-23-42(24-28-44)40-19-15-12-16-20-40/h7-9,11-31,38,64H,1-3,10,32-37H2,4-6H3,(H,59,69)(H,63,70)
InChIKeyLQPFYSYWVJDBMV-UHFFFAOYSA-N
MW1048.12 g/mol
LogP8.98
Rot. Bonds25

About [2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (PubChem CID 136930203) has the molecular formula C58H57N5O14 and a molecular weight of 1048.12 g/mol. Its IUPAC name is [2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.

Molecular Properties

Compound Name[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
PubChem CID136930203
Molecular FormulaC58H57N5O14
Molecular Weight1048.12 g/mol
Exact Mass1047.39
IUPAC Name[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
SMILESC=CC(=O)OCNC(=O)OCC(CC)(COC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C58H57N5O14/c1-7-48(65)71-32-57(6,33-72-49(66)8-2)63-56(70)75-36-58(10-4,35-74-55(69)59-37-76-50(67)9-3)34-73-54(68)38(5)77-45-29-30-46(47(64)31-45)53-61-51(43-25-21-41(22-26-43)39-17-13-11-14-18-39)60-52(62-53)44-27-23-42(24-28-44)40-19-15-12-16-20-40/h7-9,11-31,38,64H,1-3,10,32-37H2,4-6H3,(H,59,69)(H,63,70)
InChIKeyLQPFYSYWVJDBMV-UHFFFAOYSA-N
XLogP8.98
TPSA249.99 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.12
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The IUPAC name of [2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (CID 136930203) is [2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.
What is the SMILES notation for [2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The canonical SMILES for [2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is C=CC(=O)OCNC(=O)OCC(CC)(COC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.
What is the InChIKey of [2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The InChIKey is LQPFYSYWVJDBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57N5O14/c1-7-48(65)71-32-57(6,33-72-49(66)8-2)63-56(70)75-36-58(10-4,35-74-55(69)59-37-76-50(67)9-3)34-73-54(68)38(5)77-45-29-30-46(47(64)31-45)53-61-51(43-25-21-41(22-26-43)39-17-13-11-14-18-39)60-52(62-53)44-27-23-42(24-28-44)40-19-15-12-16-20-40/h7-9,11-31,38,64H,1-3,10,32-37H2,4-6H3,(H,59,69)(H,63,70).
What are the key properties of [2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate has a molecular weight of 1048.12 g/mol, XLogP of 8.98, 25 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is sourced from PubChem (CID 136930203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).