4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

C42H64N2O14 — CID 139983445

IUPAC4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
SMILESCOCOc1ccc(C[C@@](C)(C(=O)OCCCCOC(=O)[C@](C)(Cc2ccc(OCOC)cc2)N(COC)C(=O)OC(C)(C)C)N(COC)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H64N2O14/c1-39(2,3)57-37(47)43(27-49-9)41(7,25-31-15-19-33(20-16-31)55-29-51-11)35(45)53-23-13-14-24-54-36(46)42(8,44(28-50-10)38(48)58-40(4,5)6)26-32-17-21-34(22-18-32)56-30-52-12/h15-22H,13-14,23-30H2,1-12H3/t41-,42-/m0/s1
InChIKeyPIFKRGSXYSZVEP-COCZKOEFSA-N
MW820.97 g/mol
LogP6.50
Rot. Bonds23

About 4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (PubChem CID 139983445) has the molecular formula C42H64N2O14 and a molecular weight of 820.97 g/mol. Its IUPAC name is 4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Name4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
PubChem CID139983445
Molecular FormulaC42H64N2O14
Molecular Weight820.97 g/mol
Exact Mass820.44
IUPAC Name4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
SMILESCOCOc1ccc(C[C@@](C)(C(=O)OCCCCOC(=O)[C@](C)(Cc2ccc(OCOC)cc2)N(COC)C(=O)OC(C)(C)C)N(COC)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H64N2O14/c1-39(2,3)57-37(47)43(27-49-9)41(7,25-31-15-19-33(20-16-31)55-29-51-11)35(45)53-23-13-14-24-54-36(46)42(8,44(28-50-10)38(48)58-40(4,5)6)26-32-17-21-34(22-18-32)56-30-52-12/h15-22H,13-14,23-30H2,1-12H3/t41-,42-/m0/s1
InChIKeyPIFKRGSXYSZVEP-COCZKOEFSA-N
XLogP6.50
TPSA167.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.97
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate
CID 102024392
ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139916747
propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139916801
butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139916798
2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate
CID 139978763
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate
CID 139916811
ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 122371939
3-[4-(methoxymethoxy)phenyl]propyl acetate
CID 10490110
2-[[4-(methoxymethoxy)phenyl]methyl]-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid
CID 142709460
1-(methoxymethoxy)-4-[2-(methoxymethoxy)-2-methylpropyl]benzene
CID 86007053
2-amino-2-[[4-(methoxymethoxy)phenyl]methyl]butanoic acid
CID 146628259
2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid
CID 175606160

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The IUPAC name of 4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (CID 139983445) is 4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for 4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The canonical SMILES for 4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is COCOc1ccc(C[C@@](C)(C(=O)OCCCCOC(=O)[C@](C)(Cc2ccc(OCOC)cc2)N(COC)C(=O)OC(C)(C)C)N(COC)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The InChIKey is PIFKRGSXYSZVEP-COCZKOEFSA-N. The full InChI is InChI=1S/C42H64N2O14/c1-39(2,3)57-37(47)43(27-49-9)41(7,25-31-15-19-33(20-16-31)55-29-51-11)35(45)53-23-13-14-24-54-36(46)42(8,44(28-50-10)38(48)58-40(4,5)6)26-32-17-21-34(22-18-32)56-30-52-12/h15-22H,13-14,23-30H2,1-12H3/t41-,42-/m0/s1.
What are the key properties of 4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate has a molecular weight of 820.97 g/mol, XLogP of 6.50, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 139983445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).