[3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate

C60H48N6O15 — CID 166740256

IUPAC[3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate
SMILESC#Cc1cccc(NC(=O)c2ccccc2C(=O)OCC(O)Cn2c(=O)n(CC(O)COC(=O)c3ccccc3C(=O)Nc3cccc(C#C)c3)c(=O)n(CC(O)COC(=O)c3ccccc3C(=O)Nc3cccc(C#C)c3)c2=O)c1
InChIInChI=1S/C60H48N6O15/c1-4-37-16-13-19-40(28-37)61-52(70)46-22-7-10-25-49(46)55(73)79-34-43(67)31-64-58(76)65(32-44(68)35-80-56(74)50-26-11-8-23-47(50)53(71)62-41-20-14-17-38(5-2)29-41)60(78)66(59(64)77)33-45(69)36-81-57(75)51-27-12-9-24-48(51)54(72)63-42-21-15-18-39(6-3)30-42/h1-3,7-30,43-45,67-69H,31-36H2,(H,61,70)(H,62,71)(H,63,72)
InChIKeyWYINIEQEDRLWSQ-UHFFFAOYSA-N
MW1093.07 g/mol
LogP3.53
Rot. Bonds21

About [3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate

[3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate (PubChem CID 166740256) has the molecular formula C60H48N6O15 and a molecular weight of 1093.07 g/mol. Its IUPAC name is [3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate
PubChem CID166740256
Molecular FormulaC60H48N6O15
Molecular Weight1093.07 g/mol
Exact Mass1092.32
IUPAC Name[3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate
SMILESC#Cc1cccc(NC(=O)c2ccccc2C(=O)OCC(O)Cn2c(=O)n(CC(O)COC(=O)c3ccccc3C(=O)Nc3cccc(C#C)c3)c(=O)n(CC(O)COC(=O)c3ccccc3C(=O)Nc3cccc(C#C)c3)c2=O)c1
InChIInChI=1S/C60H48N6O15/c1-4-37-16-13-19-40(28-37)61-52(70)46-22-7-10-25-49(46)55(73)79-34-43(67)31-64-58(76)65(32-44(68)35-80-56(74)50-26-11-8-23-47(50)53(71)62-41-20-14-17-38(5-2)29-41)60(78)66(59(64)77)33-45(69)36-81-57(75)51-27-12-9-24-48(51)54(72)63-42-21-15-18-39(6-3)30-42/h1-3,7-30,43-45,67-69H,31-36H2,(H,61,70)(H,62,71)(H,63,72)
InChIKeyWYINIEQEDRLWSQ-UHFFFAOYSA-N
XLogP3.53
TPSA292.89 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.07
LogP ≤ 53.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate with MolForge

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Related Compounds

N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731
N-(3-ethynylphenyl)-2-iodobenzamide
CID 24676235
N-(3-ethynylphenyl)-2-methylsulfanylbenzamide
CID 24676261
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
2-benzamido-N-(3-ethynylphenyl)benzamide
CID 43050120
N-(3-ethynylphenyl)-2-(phenoxymethyl)benzamide
CID 24676287
methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 60531523
[2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate
CID 129034159
4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132
2,4-diamino-N-(3-ethynylphenyl)benzamide
CID 61117104
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-ethynylphenyl)propanamide
CID 30285225
2-amino-N-(3-ethynylphenyl)-4-methylpentanamide
CID 24698325

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate?
The IUPAC name of [3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate (CID 166740256) is [3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate.
What is the SMILES notation for [3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate?
The canonical SMILES for [3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate is C#Cc1cccc(NC(=O)c2ccccc2C(=O)OCC(O)Cn2c(=O)n(CC(O)COC(=O)c3ccccc3C(=O)Nc3cccc(C#C)c3)c(=O)n(CC(O)COC(=O)c3ccccc3C(=O)Nc3cccc(C#C)c3)c2=O)c1.
What is the InChIKey of [3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate?
The InChIKey is WYINIEQEDRLWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N6O15/c1-4-37-16-13-19-40(28-37)61-52(70)46-22-7-10-25-49(46)55(73)79-34-43(67)31-64-58(76)65(32-44(68)35-80-56(74)50-26-11-8-23-47(50)53(71)62-41-20-14-17-38(5-2)29-41)60(78)66(59(64)77)33-45(69)36-81-57(75)51-27-12-9-24-48(51)54(72)63-42-21-15-18-39(6-3)30-42/h1-3,7-30,43-45,67-69H,31-36H2,(H,61,70)(H,62,71)(H,63,72).
What are the key properties of [3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate?
[3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate has a molecular weight of 1093.07 g/mol, XLogP of 3.53, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-bis[3-[2-[(3-ethynylphenyl)carbamoyl]benzoyl]oxy-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2-[(3-ethynylphenyl)carbamoyl]benzoate is sourced from PubChem (CID 166740256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).