5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol

C53H98N4O24S2 — CID 159992126

IUPAC5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol
SMILESCCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)NCCCNC(=O)CCC(C)SSc1ccc([N+](=O)[O-])cn1)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.CCCOC(CO)OC(CC)CO
InChIInChI=1S/C25H40N4O9S2.C12H22O7.C9H20O4.C7H16O4/c1-4-20(16-30)38-25(36-3)17-37-24(33)8-5-7-21(31)26-13-6-14-27-22(32)11-9-18(2)39-40-23-12-10-19(15-28-23)29(34)35;1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15;1-3-5-12-9(7-11)13-8(4-2)6-10;1-3-6(4-8)11-7(5-9)10-2/h10,12,15,18,20,25,30H,4-9,11,13-14,16-17H2,1-3H3,(H,26,31)(H,27,32);9,12-13H,3-8H2,1-2H3,(H,14,15);8-11H,3-7H2,1-2H3;6-9H,3-5H2,1-2H3
InChIKeyOHBUYESITQSRLN-UHFFFAOYSA-N
MW1239.50 g/mol
LogP3.80
Rot. Bonds47

About 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol

5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol (PubChem CID 159992126) has the molecular formula C53H98N4O24S2 and a molecular weight of 1239.50 g/mol. Its IUPAC name is 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol.

Molecular Properties

Compound Name5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol
PubChem CID159992126
Molecular FormulaC53H98N4O24S2
Molecular Weight1239.50 g/mol
Exact Mass1238.60
IUPAC Name5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol
SMILESCCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)NCCCNC(=O)CCC(C)SSc1ccc([N+](=O)[O-])cn1)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.CCCOC(CO)OC(CC)CO
InChIInChI=1S/C25H40N4O9S2.C12H22O7.C9H20O4.C7H16O4/c1-4-20(16-30)38-25(36-3)17-37-24(33)8-5-7-21(31)26-13-6-14-27-22(32)11-9-18(2)39-40-23-12-10-19(15-28-23)29(34)35;1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15;1-3-5-12-9(7-11)13-8(4-2)6-10;1-3-6(4-8)11-7(5-9)10-2/h10,12,15,18,20,25,30H,4-9,11,13-14,16-17H2,1-3H3,(H,26,31)(H,27,32);9,12-13H,3-8H2,1-2H3,(H,14,15);8-11H,3-7H2,1-2H3;6-9H,3-5H2,1-2H3
InChIKeyOHBUYESITQSRLN-UHFFFAOYSA-N
XLogP3.80
TPSA399.35 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds47
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.50
LogP ≤ 53.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol with MolForge

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Related Compounds

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate
CID 89296084
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid
CID 22382883
4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid
CID 82033774
5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid
CID 130455562
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanamide
CID 88563057
(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol
CID 126748954
6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid
CID 39186293
4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid
CID 59456681
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium
CID 159978904
(2,5-dioxopyrrolidin-1-yl) (4R)-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoate
CID 124526969
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[3-[2-[2-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[3-[2-[2-[3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
CID 158462688
2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate
CID 129070867

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol?
The IUPAC name of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol (CID 159992126) is 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol.
What is the SMILES notation for 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol?
The canonical SMILES for 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol is CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)NCCCNC(=O)CCC(C)SSc1ccc([N+](=O)[O-])cn1)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.CCCOC(CO)OC(CC)CO.
What is the InChIKey of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol?
The InChIKey is OHBUYESITQSRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O9S2.C12H22O7.C9H20O4.C7H16O4/c1-4-20(16-30)38-25(36-3)17-37-24(33)8-5-7-21(31)26-13-6-14-27-22(32)11-9-18(2)39-40-23-12-10-19(15-28-23)29(34)35;1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15;1-3-5-12-9(7-11)13-8(4-2)6-10;1-3-6(4-8)11-7(5-9)10-2/h10,12,15,18,20,25,30H,4-9,11,13-14,16-17H2,1-3H3,(H,26,31)(H,27,32);9,12-13H,3-8H2,1-2H3,(H,14,15);8-11H,3-7H2,1-2H3;6-9H,3-5H2,1-2H3.
What are the key properties of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol?
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol has a molecular weight of 1239.50 g/mol, XLogP of 3.80, 47 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol is sourced from PubChem (CID 159992126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).