N-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide

C173H326N10O85 — CID 161397315

IUPACN-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide
SMILESCC(=O)CCOCC(C)(COCCC(N)=O)COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.CC(=O)NC1[C@H](OCCOCCOCC(C)COCCOCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O.CC(=O)NC1[C@H](OCCOCCOCCN(C)CCOCCOCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O.CC1C(OCCCCCNCCCNC(=O)CCOCC(C)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)COCCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)OC(CO)C(O)C1O.CCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.CCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.NCCO
InChIInChI=1S/C63H114N2O23.C29H55N3O16.C28H52N2O16.C27H50N2O14.C13H26O8.C11H22O7.C2H7NO/c1-43-54(74)57(77)50(37-66)86-60(43)83-31-15-7-14-28-64-29-18-30-65-53(73)27-36-82-42-63(4,40-80-34-25-48(71)21-10-5-8-19-46(69)23-12-16-32-84-61-44(2)55(75)58(78)51(38-67)87-61)41-81-35-26-49(72)22-11-6-9-20-47(70)24-13-17-33-85-62-45(3)56(76)59(79)52(39-68)88-62;1-18(35)30-22-26(39)24(37)20(16-33)47-28(22)45-14-12-43-10-8-41-6-4-32(3)5-7-42-9-11-44-13-15-46-29-23(31-19(2)36)27(40)25(38)21(17-34)48-29;1-16(14-41-6-4-39-8-10-43-27-21(29-17(2)33)25(37)23(35)19(12-31)45-27)15-42-7-5-40-9-11-44-28-22(30-18(3)34)26(38)24(36)20(13-32)46-28;1-19(31)3-7-39-16-27(2,17-40-8-4-21(28)32)18-41-9-5-22(33)29-6-10-37-11-12-38-13-14-42-26-25(36)24(35)23(34)20(15-30)43-26;1-2-3-18-4-5-19-6-7-20-13-12(17)11(16)10(15)9(8-14)21-13;1-2-3-16-4-5-17-11-10(15)9(14)8(13)7(6-12)18-11;3-1-2-4/h43-45,50-52,54-62,64,66-68,74-79H,5-42H2,1-4H3,(H,65,73);20-29,33-34,37-40H,4-17H2,1-3H3,(H,30,35)(H,31,36);16,19-28,31-32,35-38H,4-15H2,1-3H3,(H,29,33)(H,30,34);20,23-26,30,34-36H,3-18H2,1-2H3,(H2,28,32)(H,29,33);9-17H,2-8H2,1H3;7-15H,2-6H2,1H3;4H,1-3H2/t;20?,21?,22?,23?,24-,25-,26+,27+,28+,29+;16?,19?,20?,21?,22?,23-,24-,25+,26+,27+,28+;20?,23-,24+,25?,26+,27?;9?,10-,11+,12?,13+;7?,8-,9+,10?,11+;/m.00111./s1
InChIKeyVTTTXHBXUOVGHQ-OJMDZKLTSA-N
MW3906.50 g/mol
LogP-14.55
Rot. Bonds143

About N-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide

N-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide (PubChem CID 161397315) has the molecular formula C173H326N10O85 and a molecular weight of 3906.50 g/mol. Its IUPAC name is N-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide.

Molecular Properties

Compound NameN-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide
PubChem CID161397315
Molecular FormulaC173H326N10O85
Molecular Weight3906.50 g/mol
Exact Mass3904.15
IUPAC NameN-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide
SMILESCC(=O)CCOCC(C)(COCCC(N)=O)COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.CC(=O)NC1[C@H](OCCOCCOCC(C)COCCOCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O.CC(=O)NC1[C@H](OCCOCCOCCN(C)CCOCCOCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O.CC1C(OCCCCCNCCCNC(=O)CCOCC(C)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)COCCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)OC(CO)C(O)C1O.CCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.CCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.NCCO
InChIInChI=1S/C63H114N2O23.C29H55N3O16.C28H52N2O16.C27H50N2O14.C13H26O8.C11H22O7.C2H7NO/c1-43-54(74)57(77)50(37-66)86-60(43)83-31-15-7-14-28-64-29-18-30-65-53(73)27-36-82-42-63(4,40-80-34-25-48(71)21-10-5-8-19-46(69)23-12-16-32-84-61-44(2)55(75)58(78)51(38-67)87-61)41-81-35-26-49(72)22-11-6-9-20-47(70)24-13-17-33-85-62-45(3)56(76)59(79)52(39-68)88-62;1-18(35)30-22-26(39)24(37)20(16-33)47-28(22)45-14-12-43-10-8-41-6-4-32(3)5-7-42-9-11-44-13-15-46-29-23(31-19(2)36)27(40)25(38)21(17-34)48-29;1-16(14-41-6-4-39-8-10-43-27-21(29-17(2)33)25(37)23(35)19(12-31)45-27)15-42-7-5-40-9-11-44-28-22(30-18(3)34)26(38)24(36)20(13-32)46-28;1-19(31)3-7-39-16-27(2,17-40-8-4-21(28)32)18-41-9-5-22(33)29-6-10-37-11-12-38-13-14-42-26-25(36)24(35)23(34)20(15-30)43-26;1-2-3-18-4-5-19-6-7-20-13-12(17)11(16)10(15)9(8-14)21-13;1-2-3-16-4-5-17-11-10(15)9(14)8(13)7(6-12)18-11;3-1-2-4/h43-45,50-52,54-62,64,66-68,74-79H,5-42H2,1-4H3,(H,65,73);20-29,33-34,37-40H,4-17H2,1-3H3,(H,30,35)(H,31,36);16,19-28,31-32,35-38H,4-15H2,1-3H3,(H,29,33)(H,30,34);20,23-26,30,34-36H,3-18H2,1-2H3,(H2,28,32)(H,29,33);9-17H,2-8H2,1H3;7-15H,2-6H2,1H3;4H,1-3H2/t;20?,21?,22?,23?,24-,25-,26+,27+,28+,29+;16?,19?,20?,21?,22?,23-,24-,25+,26+,27+,28+;20?,23-,24+,25?,26+,27?;9?,10-,11+,12?,13+;7?,8-,9+,10?,11+;/m.00111./s1
InChIKeyVTTTXHBXUOVGHQ-OJMDZKLTSA-N
XLogP-14.55
TPSA1392.12 Ų
H-Bond Donors43
H-Bond Acceptors88
Rotatable Bonds143
Heavy Atoms268
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003906.50
LogP ≤ 5-14.55
H-Bond Donors ≤ 543
H-Bond Acceptors ≤ 1088

Computed Properties (RDKit)

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

Analyze N-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide?
The IUPAC name of N-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide (CID 161397315) is N-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide.
What is the SMILES notation for N-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide?
The canonical SMILES for N-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide is CC(=O)CCOCC(C)(COCCC(N)=O)COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.CC(=O)NC1[C@H](OCCOCCOCC(C)COCCOCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O.CC(=O)NC1[C@H](OCCOCCOCCN(C)CCOCCOCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O.CC1C(OCCCCCNCCCNC(=O)CCOCC(C)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)COCCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)OC(CO)C(O)C1O.CCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.CCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.NCCO.
What is the InChIKey of N-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide?
The InChIKey is VTTTXHBXUOVGHQ-OJMDZKLTSA-N. The full InChI is InChI=1S/C63H114N2O23.C29H55N3O16.C28H52N2O16.C27H50N2O14.C13H26O8.C11H22O7.C2H7NO/c1-43-54(74)57(77)50(37-66)86-60(43)83-31-15-7-14-28-64-29-18-30-65-53(73)27-36-82-42-63(4,40-80-34-25-48(71)21-10-5-8-19-46(69)23-12-16-32-84-61-44(2)55(75)58(78)51(38-67)87-61)41-81-35-26-49(72)22-11-6-9-20-47(70)24-13-17-33-85-62-45(3)56(76)59(79)52(39-68)88-62;1-18(35)30-22-26(39)24(37)20(16-33)47-28(22)45-14-12-43-10-8-41-6-4-32(3)5-7-42-9-11-44-13-15-46-29-23(31-19(2)36)27(40)25(38)21(17-34)48-29;1-16(14-41-6-4-39-8-10-43-27-21(29-17(2)33)25(37)23(35)19(12-31)45-27)15-42-7-5-40-9-11-44-28-22(30-18(3)34)26(38)24(36)20(13-32)46-28;1-19(31)3-7-39-16-27(2,17-40-8-4-21(28)32)18-41-9-5-22(33)29-6-10-37-11-12-38-13-14-42-26-25(36)24(35)23(34)20(15-30)43-26;1-2-3-18-4-5-19-6-7-20-13-12(17)11(16)10(15)9(8-14)21-13;1-2-3-16-4-5-17-11-10(15)9(14)8(13)7(6-12)18-11;3-1-2-4/h43-45,50-52,54-62,64,66-68,74-79H,5-42H2,1-4H3,(H,65,73);20-29,33-34,37-40H,4-17H2,1-3H3,(H,30,35)(H,31,36);16,19-28,31-32,35-38H,4-15H2,1-3H3,(H,29,33)(H,30,34);20,23-26,30,34-36H,3-18H2,1-2H3,(H2,28,32)(H,29,33);9-17H,2-8H2,1H3;7-15H,2-6H2,1H3;4H,1-3H2/t;20?,21?,22?,23?,24-,25-,26+,27+,28+,29+;16?,19?,20?,21?,22?,23-,24-,25+,26+,27+,28+;20?,23-,24+,25?,26+,27?;9?,10-,11+,12?,13+;7?,8-,9+,10?,11+;/m.00111./s1.
What are the key properties of N-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide?
N-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide has a molecular weight of 3906.50 g/mol, XLogP of -14.55, 143 rotatable bonds, 43 hydrogen bond donors, and 88 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,4R,5R)-2-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2-aminoethanol;3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]-N-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylamino]propyl]propanamide;(3S,4S,6S)-2-(hydroxymethyl)-6-[2-(2-propoxyethoxy)ethoxy]oxane-3,4,5-triol;(3S,4S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol;3-[2-methyl-2-(3-oxobutoxymethyl)-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanamide is sourced from PubChem (CID 161397315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).