ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate

C35H62N2O18S2 — CID 88862901

IUPACethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
SMILESCCOC(=O)[C@@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C[C@@H](NC(=O)OC(C)OC(=O)C(C)C)C(=O)OCC)NC(=O)OC(C)OC(=O)C(C)C
InChIInChI=1S/C35H62N2O18S2/c1-13-48-30(40)26(36-32(42)54-24(7)52-28(38)22(3)4)18-34(9,10)20-50-56(44,45)16-15-17-57(46,47)51-21-35(11,12)19-27(31(41)49-14-2)37-33(43)55-25(8)53-29(39)23(5)6/h22-27H,13-21H2,1-12H3,(H,36,42)(H,37,43)/t24?,25?,26-,27-/m1/s1
InChIKeyFHYGOUYESKIQTB-ATEVHTGXSA-N
MW863.01 g/mol
LogP3.31
Rot. Bonds26

About ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate

ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate (PubChem CID 88862901) has the molecular formula C35H62N2O18S2 and a molecular weight of 863.01 g/mol. Its IUPAC name is ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate.

Molecular Properties

Compound Nameethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
PubChem CID88862901
Molecular FormulaC35H62N2O18S2
Molecular Weight863.01 g/mol
Exact Mass862.34
IUPAC Nameethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
SMILESCCOC(=O)[C@@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C[C@@H](NC(=O)OC(C)OC(=O)C(C)C)C(=O)OCC)NC(=O)OC(C)OC(=O)C(C)C
InChIInChI=1S/C35H62N2O18S2/c1-13-48-30(40)26(36-32(42)54-24(7)52-28(38)22(3)4)18-34(9,10)20-50-56(44,45)16-15-17-57(46,47)51-21-35(11,12)19-27(31(41)49-14-2)37-33(43)55-25(8)53-29(39)23(5)6/h22-27H,13-21H2,1-12H3,(H,36,42)(H,37,43)/t24?,25?,26-,27-/m1/s1
InChIKeyFHYGOUYESKIQTB-ATEVHTGXSA-N
XLogP3.31
TPSA268.60 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.01
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate with MolForge

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Related Compounds

3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid
CID 157111464
1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
CID 75586354
(2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
CID 159143779
1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate
CID 88862904
3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid
CID 88862863
(2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate
CID 162151906
3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
CID 50938684
3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
CID 88862865
[5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium
CID 158729392
2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
CID 87635586
1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423283
5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid
CID 118227599

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate?
The IUPAC name of ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate (CID 88862901) is ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate.
What is the SMILES notation for ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate?
The canonical SMILES for ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate is CCOC(=O)[C@@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C[C@@H](NC(=O)OC(C)OC(=O)C(C)C)C(=O)OCC)NC(=O)OC(C)OC(=O)C(C)C.
What is the InChIKey of ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate?
The InChIKey is FHYGOUYESKIQTB-ATEVHTGXSA-N. The full InChI is InChI=1S/C35H62N2O18S2/c1-13-48-30(40)26(36-32(42)54-24(7)52-28(38)22(3)4)18-34(9,10)20-50-56(44,45)16-15-17-57(46,47)51-21-35(11,12)19-27(31(41)49-14-2)37-33(43)55-25(8)53-29(39)23(5)6/h22-27H,13-21H2,1-12H3,(H,36,42)(H,37,43)/t24?,25?,26-,27-/m1/s1.
What are the key properties of ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate?
ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate has a molecular weight of 863.01 g/mol, XLogP of 3.31, 26 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate is sourced from PubChem (CID 88862901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).