[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate

C55H66N3O12P — CID 164996427

IUPAC[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate
SMILES[C-]#[N+]CCOP(OC1C(C)C(COC(=O)NCc2cccc(OC)c2)OC(OCCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1OC(=O)c1ccccc1)N(C(C)C)C(C)C
InChIInChI=1S/C55H66N3O12P/c1-38(2)58(39(3)4)71(67-32-31-56-6)70-50-40(5)49(37-65-54(60)57-36-41-17-16-22-48(35-41)63-9)68-53(51(50)69-52(59)42-18-12-10-13-19-42)64-33-34-66-55(43-20-14-11-15-21-43,44-23-27-46(61-7)28-24-44)45-25-29-47(62-8)30-26-45/h10-30,35,38-40,49-51,53H,31-34,36-37H2,1-5,7-9H3,(H,57,60)
InChIKeyHHJPLZXFKZIAIM-UHFFFAOYSA-N
MW992.12 g/mol
LogP10.22
Rot. Bonds25

About [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate

[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate (PubChem CID 164996427) has the molecular formula C55H66N3O12P and a molecular weight of 992.12 g/mol. Its IUPAC name is [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate
PubChem CID164996427
Molecular FormulaC55H66N3O12P
Molecular Weight992.12 g/mol
Exact Mass991.44
IUPAC Name[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate
SMILES[C-]#[N+]CCOP(OC1C(C)C(COC(=O)NCc2cccc(OC)c2)OC(OCCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1OC(=O)c1ccccc1)N(C(C)C)C(C)C
InChIInChI=1S/C55H66N3O12P/c1-38(2)58(39(3)4)71(67-32-31-56-6)70-50-40(5)49(37-65-54(60)57-36-41-17-16-22-48(35-41)63-9)68-53(51(50)69-52(59)42-18-12-10-13-19-42)64-33-34-66-55(43-20-14-11-15-21-43,44-23-27-46(61-7)28-24-44)45-25-29-47(62-8)30-26-45/h10-30,35,38-40,49-51,53H,31-34,36-37H2,1-5,7-9H3,(H,57,60)
InChIKeyHHJPLZXFKZIAIM-UHFFFAOYSA-N
XLogP10.22
TPSA146.07 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.12
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate
CID 165052169
[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate
CID 165073699
N-[6-[2-[3-acetamido-6-[2-[3-acetamido-6-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxymethyl]-4,5-dimethyloxan-2-yl]oxyethoxymethyl]-4,5-dimethyloxan-2-yl]oxyethoxymethyl]-4,5-dimethyl-2-propoxyoxan-3-yl]acetamide;N-[6-[2-[3-acetamido-6-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxymethyl]-4,5-dimethyloxan-2-yl]oxyethoxymethyl]-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4,5-dimethyloxan-3-yl]acetamide;[6-[2-[3-benzoyloxy-6-[2-[3-benzoyloxy-6-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxymethyl]-4,5-dimethyloxan-2-yl]oxyethoxymethyl]-4,5-dimethyloxan-2-yl]oxyethoxymethyl]-4,5-dimethyl-2-propoxyoxan-3-yl] benzoate;[6-[2-[3-benzoyloxy-6-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxymethyl]-4,5-dimethyloxan-2-yl]oxyethoxymethyl]-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 165106671
[3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate
CID 164947277
N-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-6-ethyl-5-methyloxan-3-yl]-2,2,2-trifluoroacetamide;2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-6-ethyl-5-methyl-N-propan-2-yloxan-3-amine;N-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-5-methyloxan-3-yl]-2,2,2-trifluoroacetamide
CID 164988983
[2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile
CID 164981760
N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide
CID 165002158
[5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate
CID 164788390
[3-benzoyloxy-4-[5-benzoyloxy-4-[5-benzoyloxy-6-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butoxymethyl]-3,4-dimethyloxan-2-yl]oxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxy-6-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-5-methyloxan-2-yl]methyl benzoate;[3-benzoyloxy-4-[5-benzoyloxy-4-[5-benzoyloxy-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dimethyloxan-2-yl]oxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxy-6-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-5-methyloxan-2-yl]methyl benzoate;[3-benzoyloxy-4-[5-benzoyloxy-4-[5-benzoyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxymethyl]-3,4-dimethyloxan-2-yl]oxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxy-6-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-5-methyloxan-2-yl]methyl benzoate
CID 167684645
CID 169008170
CID 169008170
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]oxan-2-yl]methyl benzoate
CID 23420921
[5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 164788381

Frequently Asked Questions

What is the IUPAC name of [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate?
The IUPAC name of [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate (CID 164996427) is [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate.
What is the SMILES notation for [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate?
The canonical SMILES for [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate is [C-]#[N+]CCOP(OC1C(C)C(COC(=O)NCc2cccc(OC)c2)OC(OCCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1OC(=O)c1ccccc1)N(C(C)C)C(C)C.
What is the InChIKey of [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate?
The InChIKey is HHJPLZXFKZIAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H66N3O12P/c1-38(2)58(39(3)4)71(67-32-31-56-6)70-50-40(5)49(37-65-54(60)57-36-41-17-16-22-48(35-41)63-9)68-53(51(50)69-52(59)42-18-12-10-13-19-42)64-33-34-66-55(43-20-14-11-15-21-43,44-23-27-46(61-7)28-24-44)45-25-29-47(62-8)30-26-45/h10-30,35,38-40,49-51,53H,31-34,36-37H2,1-5,7-9H3,(H,57,60).
What are the key properties of [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate?
[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate has a molecular weight of 992.12 g/mol, XLogP of 10.22, 25 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate is sourced from PubChem (CID 164996427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).