[5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C40H66N2O17 — CID 90755204

IUPAC[5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1OCC(NC(=O)CCCCCOCCOCCOCCOCCOC(=O)On2c(O)ccc2O)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
InChIInChI=1S/C40H66N2O17/c1-38(2,3)34(46)56-26-28-33(58-36(48)40(7,8)9)32(57-35(47)39(4,5)6)27(25-55-28)41-29(43)13-11-10-12-16-50-17-18-51-19-20-52-21-22-53-23-24-54-37(49)59-42-30(44)14-15-31(42)45/h14-15,27-28,32-33,44-45H,10-13,16-26H2,1-9H3,(H,41,43)
InChIKeyWWOSCAGUZSIYCD-UHFFFAOYSA-N
MW846.96 g/mol
LogP3.48
Rot. Bonds24

About [5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 90755204) has the molecular formula C40H66N2O17 and a molecular weight of 846.96 g/mol. Its IUPAC name is [5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID90755204
Molecular FormulaC40H66N2O17
Molecular Weight846.96 g/mol
Exact Mass846.44
IUPAC Name[5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1OCC(NC(=O)CCCCCOCCOCCOCCOCCOC(=O)On2c(O)ccc2O)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
InChIInChI=1S/C40H66N2O17/c1-38(2,3)34(46)56-26-28-33(58-36(48)40(7,8)9)32(57-35(47)39(4,5)6)27(25-55-28)41-29(43)13-11-10-12-16-50-17-18-51-19-20-52-21-22-53-23-24-54-37(49)59-42-30(44)14-15-31(42)45/h14-15,27-28,32-33,44-45H,10-13,16-26H2,1-9H3,(H,41,43)
InChIKeyWWOSCAGUZSIYCD-UHFFFAOYSA-N
XLogP3.48
TPSA235.07 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.96
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-Acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate
CID 123383176
(2,5-Dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate
CID 123787252
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate
CID 90968575
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate
CID 91567259
(2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-acetyl-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate
CID 54026320
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]propanoate
CID 54192059
(2,5-dihydroxypyrrol-1-yl) (4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoate
CID 54199434
[3-[4-[2-[2-[2-[2-(2,5-Dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 54567786
(2,5-Dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate
CID 90695646
(2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate
CID 90725674
Tert-butyl 18-[[5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 90792876
Tert-butyl 16-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy-propylamino]-16-oxohexadecanoate
CID 90800379

Frequently Asked Questions

What is the IUPAC name of [5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 90755204) is [5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1OCC(NC(=O)CCCCCOCCOCCOCCOCCOC(=O)On2c(O)ccc2O)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C.
What is the InChIKey of [5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is WWOSCAGUZSIYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66N2O17/c1-38(2,3)34(46)56-26-28-33(58-36(48)40(7,8)9)32(57-35(47)39(4,5)6)27(25-55-28)41-29(43)13-11-10-12-16-50-17-18-51-19-20-52-21-22-53-23-24-54-37(49)59-42-30(44)14-15-31(42)45/h14-15,27-28,32-33,44-45H,10-13,16-26H2,1-9H3,(H,41,43).
What are the key properties of [5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 846.96 g/mol, XLogP of 3.48, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]hexanoylamino]-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 90755204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).