[2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate

C62H96N2O12 — CID 138598809

IUPAC[2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C(COc1ccccc1)COC(C)(C)CNCCCOC(C)(C)CCOc1ccc(OCCC(C)(C)OCCCN(C)C(C)(C)OCC(COc2ccccc2)C(C)(C)OC(=O)C(=C)C)cc1
InChIInChI=1S/C62H96N2O12/c1-47(2)55(65)75-60(11,12)49(42-69-51-26-20-18-21-27-51)44-73-59(9,10)46-63-36-24-38-71-57(5,6)34-40-67-53-30-32-54(33-31-53)68-41-35-58(7,8)72-39-25-37-64(17)62(15,16)74-45-50(43-70-52-28-22-19-23-29-52)61(13,14)76-56(66)48(3)4/h18-23,26-33,49-50,63H,1,3,24-25,34-46H2,2,4-17H3
InChIKeyCECLIOBBJBTVBL-UHFFFAOYSA-N
MW1061.45 g/mol
LogP11.85
Rot. Bonds39

About [2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate

[2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate (PubChem CID 138598809) has the molecular formula C62H96N2O12 and a molecular weight of 1061.45 g/mol. Its IUPAC name is [2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate
PubChem CID138598809
Molecular FormulaC62H96N2O12
Molecular Weight1061.45 g/mol
Exact Mass1060.70
IUPAC Name[2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C(COc1ccccc1)COC(C)(C)CNCCCOC(C)(C)CCOc1ccc(OCCC(C)(C)OCCCN(C)C(C)(C)OCC(COc2ccccc2)C(C)(C)OC(=O)C(=C)C)cc1
InChIInChI=1S/C62H96N2O12/c1-47(2)55(65)75-60(11,12)49(42-69-51-26-20-18-21-27-51)44-73-59(9,10)46-63-36-24-38-71-57(5,6)34-40-67-53-30-32-54(33-31-53)68-41-35-58(7,8)72-39-25-37-64(17)62(15,16)74-45-50(43-70-52-28-22-19-23-29-52)61(13,14)76-56(66)48(3)4/h18-23,26-33,49-50,63H,1,3,24-25,34-46H2,2,4-17H3
InChIKeyCECLIOBBJBTVBL-UHFFFAOYSA-N
XLogP11.85
TPSA141.71 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.45
LogP ≤ 511.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate
CID 123466130
2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 123694545
5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate
CID 155108073
2-N,2-N,2-trimethyl-1-N-(3-phenoxypropyl)propane-1,2-diamine
CID 60693914
2-methyl-2-[methyl(3-phenoxypropyl)amino]propanoic acid
CID 62820736
N,N,2,2-tetramethyl-N'-(3-phenoxypropyl)propane-1,3-diamine
CID 60688858
5-methyl-1-phenoxyhex-5-en-3-one
CID 79180149
5-chloro-2,2-dimethyl-N-(3-phenoxypropyl)pentan-1-amine
CID 106141093
2,3-dimethyl-1-(2-phenoxyethylamino)butan-2-ol
CID 114447528
N-ethyl-2-methyl-2-(2-phenoxyethoxy)propan-1-amine
CID 62353597
4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine
CID 114148906
N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate (CID 138598809) is [2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)C(COc1ccccc1)COC(C)(C)CNCCCOC(C)(C)CCOc1ccc(OCCC(C)(C)OCCCN(C)C(C)(C)OCC(COc2ccccc2)C(C)(C)OC(=O)C(=C)C)cc1.
What is the InChIKey of [2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate?
The InChIKey is CECLIOBBJBTVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H96N2O12/c1-47(2)55(65)75-60(11,12)49(42-69-51-26-20-18-21-27-51)44-73-59(9,10)46-63-36-24-38-71-57(5,6)34-40-67-53-30-32-54(33-31-53)68-41-35-58(7,8)72-39-25-37-64(17)62(15,16)74-45-50(43-70-52-28-22-19-23-29-52)61(13,14)76-56(66)48(3)4/h18-23,26-33,49-50,63H,1,3,24-25,34-46H2,2,4-17H3.
What are the key properties of [2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate?
[2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate has a molecular weight of 1061.45 g/mol, XLogP of 11.85, 39 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[[2-methyl-1-[3-[2-methyl-4-[4-[3-methyl-3-[3-[methyl-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)-2-(phenoxymethyl)butoxy]propan-2-yl]amino]propoxy]butoxy]phenoxy]butan-2-yl]oxypropylamino]propan-2-yl]oxymethyl]-4-phenoxybutan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 138598809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).