ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C26H43NO7 — CID 67721975

IUPACethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCOC(=O)C(CC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H43NO7/c1-9-32-24(28)21(27-25(29)34-26(4,5)6)17-20(18(2)3)15-19-11-12-22(31-8)23(16-19)33-14-10-13-30-7/h11-12,16,18,20-21H,9-10,13-15,17H2,1-8H3,(H,27,29)
InChIKeyTZAUMKAUQWWZRA-UHFFFAOYSA-N
MW481.63 g/mol
LogP4.77
Rot. Bonds14

About ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 67721975) has the molecular formula C26H43NO7 and a molecular weight of 481.63 g/mol. Its IUPAC name is ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nameethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID67721975
Molecular FormulaC26H43NO7
Molecular Weight481.63 g/mol
Exact Mass481.30
IUPAC Nameethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCOC(=O)C(CC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H43NO7/c1-9-32-24(28)21(27-25(29)34-26(4,5)6)17-20(18(2)3)15-19-11-12-22(31-8)23(16-19)33-14-10-13-30-7/h11-12,16,18,20-21H,9-10,13-15,17H2,1-8H3,(H,27,29)
InChIKeyTZAUMKAUQWWZRA-UHFFFAOYSA-N
XLogP4.77
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate
CID 96866245
(5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid
CID 66821707
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 11590225
[(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 68773291
tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate
CID 90873801
tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
CID 68775665
tert-butyl N-[(2R,4S,5S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 54299838
(2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865810
[(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid
CID 68774150
tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 23625961
tert-butyl N-[(3S,5S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 70837904
tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate
CID 59849017

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 67721975) is ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCOC(=O)C(CC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is TZAUMKAUQWWZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO7/c1-9-32-24(28)21(27-25(29)34-26(4,5)6)17-20(18(2)3)15-19-11-12-22(31-8)23(16-19)33-14-10-13-30-7/h11-12,16,18,20-21H,9-10,13-15,17H2,1-8H3,(H,27,29).
What are the key properties of ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 481.63 g/mol, XLogP of 4.77, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 67721975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).