3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate

C60H80N4O25Si — CID 147337141

IUPAC3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1cccc(NC(=O)OC(C)COCO[Si](C)(C)COCC(C)OC(=O)Nc2cccc(NC(=O)OCC(COCCCOC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c2)c1
InChIInChI=1S/C60H80N4O25Si/c1-11-49(65)79-27-19-25-75-33-59(35-81-51(67)13-3,36-82-52(68)14-4)39-85-55(71)61-45-21-17-23-47(29-45)63-57(73)88-43(7)31-77-41-87-90(9,10)42-78-32-44(8)89-58(74)64-48-24-18-22-46(30-48)62-56(72)86-40-60(37-83-53(69)15-5,38-84-54(70)16-6)34-76-26-20-28-80-50(66)12-2/h11-18,21-24,29-30,43-44H,1-6,19-20,25-28,31-42H2,7-10H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)
InChIKeyDCTQOQGBEXZJJQ-UHFFFAOYSA-N
MW1285.39 g/mol
LogP7.27
Rot. Bonds45

About 3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate

3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate (PubChem CID 147337141) has the molecular formula C60H80N4O25Si and a molecular weight of 1285.39 g/mol. Its IUPAC name is 3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate
PubChem CID147337141
Molecular FormulaC60H80N4O25Si
Molecular Weight1285.39 g/mol
Exact Mass1284.49
IUPAC Name3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1cccc(NC(=O)OC(C)COCO[Si](C)(C)COCC(C)OC(=O)Nc2cccc(NC(=O)OCC(COCCCOC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c2)c1
InChIInChI=1S/C60H80N4O25Si/c1-11-49(65)79-27-19-25-75-33-59(35-81-51(67)13-3,36-82-52(68)14-4)39-85-55(71)61-45-21-17-23-47(29-45)63-57(73)88-43(7)31-77-41-87-90(9,10)42-78-32-44(8)89-58(74)64-48-24-18-22-46(30-48)62-56(72)86-40-60(37-83-53(69)15-5,38-84-54(70)16-6)34-76-26-20-28-80-50(66)12-2/h11-18,21-24,29-30,43-44H,1-6,19-20,25-28,31-42H2,7-10H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)
InChIKeyDCTQOQGBEXZJJQ-UHFFFAOYSA-N
XLogP7.27
TPSA357.27 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds45
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.39
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate with MolForge

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Related Compounds

3-[2-(3-oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 90141070
3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 123594906
[2-[[3-methyl-4-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 90262231
[2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 21124931
[2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 122591437
[3-prop-2-enoyloxy-2-[[3-[[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]methyl]phenyl]methylcarbamoyloxymethyl]-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 134452923
3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid
CID 90141069
butan-2-yl N-(3-aminophenyl)carbamate
CID 60904542
3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate
CID 151846925
[2-[[2-methyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]carbamoyloxymethyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 155621806
pentan-2-yl N-(3-aminophenyl)carbamate
CID 102982916
bis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate
CID 139741048

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate?
The IUPAC name of 3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate (CID 147337141) is 3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate is C=CC(=O)OCCCOCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1cccc(NC(=O)OC(C)COCO[Si](C)(C)COCC(C)OC(=O)Nc2cccc(NC(=O)OCC(COCCCOC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c2)c1.
What is the InChIKey of 3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate?
The InChIKey is DCTQOQGBEXZJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H80N4O25Si/c1-11-49(65)79-27-19-25-75-33-59(35-81-51(67)13-3,36-82-52(68)14-4)39-85-55(71)61-45-21-17-23-47(29-45)63-57(73)88-43(7)31-77-41-87-90(9,10)42-78-32-44(8)89-58(74)64-48-24-18-22-46(30-48)62-56(72)86-40-60(37-83-53(69)15-5,38-84-54(70)16-6)34-76-26-20-28-80-50(66)12-2/h11-18,21-24,29-30,43-44H,1-6,19-20,25-28,31-42H2,7-10H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74).
What are the key properties of 3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate?
3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate has a molecular weight of 1285.39 g/mol, XLogP of 7.27, 45 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-[1-[[2-[[3-[[2,2-bis(prop-2-enoyloxymethyl)-3-(3-prop-2-enoyloxypropoxy)propoxy]carbonylamino]phenyl]carbamoyloxy]propoxymethyl-dimethylsilyl]oxymethoxy]propan-2-yloxycarbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl prop-2-enoate is sourced from PubChem (CID 147337141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).