2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide

C78H124N8O39S4 — CID 159301344

IUPAC2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide
SMILESNc1cccc(NC(=O)CCCCC2CCSS2)c1.[H]/N=C/OCC1C(O)CC(OC2C(O)C(CO)OC(OC(C(O)CO)C(O)C(CNc3cccc(NC(=O)CCCCC4CCSS4)c3)NC(C)=O)C2O)(C(=O)O)OC1C(O)C(O)CO.[H]/N=C/OCC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C39H62N4O19S2.C25H42N2O19.C14H20N2OS2/c1-19(47)42-24(13-41-20-5-4-6-21(11-20)43-29(51)8-3-2-7-22-9-10-63-64-22)30(52)35(27(50)15-45)60-37-33(55)36(32(54)28(16-46)59-37)62-39(38(56)57)12-25(48)23(17-58-18-40)34(61-39)31(53)26(49)14-44;1-8(31)27-14-17(36)20(13(5-30)42-22(14)38)44-23-18(37)21(16(35)12(4-29)43-23)46-25(24(39)40)2-10(32)9(6-41-7-26)19(45-25)15(34)11(33)3-28;15-11-4-3-5-12(10-11)16-14(17)7-2-1-6-13-8-9-18-19-13/h4-6,11,18,22-28,30-37,40-41,44-46,48-50,52-55H,2-3,7-10,12-17H2,1H3,(H,42,47)(H,43,51)(H,56,57);7,9-23,26,28-30,32-38H,2-6H2,1H3,(H,27,31)(H,39,40);3-5,10,13H,1-2,6-9,15H2,(H,16,17)/b40-18+;26-7+;
InChIKeyLBJKRONUKVWCQG-JODXXLSESA-N
MW1926.14 g/mol
LogP-6.36
Rot. Bonds46

About 2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide

2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide (PubChem CID 159301344) has the molecular formula C78H124N8O39S4 and a molecular weight of 1926.14 g/mol. Its IUPAC name is 2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

Compound Name2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide
PubChem CID159301344
Molecular FormulaC78H124N8O39S4
Molecular Weight1926.14 g/mol
Exact Mass1924.68
IUPAC Name2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide
SMILESNc1cccc(NC(=O)CCCCC2CCSS2)c1.[H]/N=C/OCC1C(O)CC(OC2C(O)C(CO)OC(OC(C(O)CO)C(O)C(CNc3cccc(NC(=O)CCCCC4CCSS4)c3)NC(C)=O)C2O)(C(=O)O)OC1C(O)C(O)CO.[H]/N=C/OCC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C39H62N4O19S2.C25H42N2O19.C14H20N2OS2/c1-19(47)42-24(13-41-20-5-4-6-21(11-20)43-29(51)8-3-2-7-22-9-10-63-64-22)30(52)35(27(50)15-45)60-37-33(55)36(32(54)28(16-46)59-37)62-39(38(56)57)12-25(48)23(17-58-18-40)34(61-39)31(53)26(49)14-44;1-8(31)27-14-17(36)20(13(5-30)42-22(14)38)44-23-18(37)21(16(35)12(4-29)43-23)46-25(24(39)40)2-10(32)9(6-41-7-26)19(45-25)15(34)11(33)3-28;15-11-4-3-5-12(10-11)16-14(17)7-2-1-6-13-8-9-18-19-13/h4-6,11,18,22-28,30-37,40-41,44-46,48-50,52-55H,2-3,7-10,12-17H2,1H3,(H,42,47)(H,43,51)(H,56,57);7,9-23,26,28-30,32-38H,2-6H2,1H3,(H,27,31)(H,39,40);3-5,10,13H,1-2,6-9,15H2,(H,16,17)/b40-18+;26-7+;
InChIKeyLBJKRONUKVWCQG-JODXXLSESA-N
XLogP-6.36
TPSA782.88 Ų
H-Bond Donors30
H-Bond Acceptors45
Rotatable Bonds46
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001926.14
LogP ≤ 5-6.36
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide?
The IUPAC name of 2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide (CID 159301344) is 2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide.
What is the SMILES notation for 2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide?
The canonical SMILES for 2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide is Nc1cccc(NC(=O)CCCCC2CCSS2)c1.[H]/N=C/OCC1C(O)CC(OC2C(O)C(CO)OC(OC(C(O)CO)C(O)C(CNc3cccc(NC(=O)CCCCC4CCSS4)c3)NC(C)=O)C2O)(C(=O)O)OC1C(O)C(O)CO.[H]/N=C/OCC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO.
What is the InChIKey of 2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide?
The InChIKey is LBJKRONUKVWCQG-JODXXLSESA-N. The full InChI is InChI=1S/C39H62N4O19S2.C25H42N2O19.C14H20N2OS2/c1-19(47)42-24(13-41-20-5-4-6-21(11-20)43-29(51)8-3-2-7-22-9-10-63-64-22)30(52)35(27(50)15-45)60-37-33(55)36(32(54)28(16-46)59-37)62-39(38(56)57)12-25(48)23(17-58-18-40)34(61-39)31(53)26(49)14-44;1-8(31)27-14-17(36)20(13(5-30)42-22(14)38)44-23-18(37)21(16(35)12(4-29)43-23)46-25(24(39)40)2-10(32)9(6-41-7-26)19(45-25)15(34)11(33)3-28;15-11-4-3-5-12(10-11)16-14(17)7-2-1-6-13-8-9-18-19-13/h4-6,11,18,22-28,30-37,40-41,44-46,48-50,52-55H,2-3,7-10,12-17H2,1H3,(H,42,47)(H,43,51)(H,56,57);7,9-23,26,28-30,32-38H,2-6H2,1H3,(H,27,31)(H,39,40);3-5,10,13H,1-2,6-9,15H2,(H,16,17)/b40-18+;26-7+;.
What are the key properties of 2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide?
2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide has a molecular weight of 1926.14 g/mol, XLogP of -6.36, 46 rotatable bonds, 30 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2-[2-[5-acetamido-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-1,2,4-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;N-(3-aminophenyl)-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 159301344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).