(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide

C73H113N5O39S6 — CID 157191252

IUPAC(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide
SMILESCN[C@H](CSCC1O[C@@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCSSc7ccccn7)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCSSc1ccccn1
InChIInChI=1S/C73H113N5O39S6/c1-31(84)9-15-102-17-18-103-16-10-33(85)21-32(65(100)77-13-19-120-122-42-7-3-5-11-75-42)27-118-29-40-63-49(91)56(98)72(109-40)114-61-38(25-82)105-69(52(94)45(61)87)113-60-37(24-81)108-71(55(97)48(60)90)117-64-41(30-119-28-34(74-2)66(101)78-14-20-121-123-43-8-4-6-12-76-43)110-73(57(99)50(64)92)115-62-39(26-83)106-68(53(95)46(62)88)111-58-35(22-79)104-67(51(93)44(58)86)112-59-36(23-80)107-70(116-63)54(96)47(59)89/h3-8,11-12,32,34-41,44-64,67-74,79-83,86-99H,9-10,13-30H2,1-2H3,(H,77,100)(H,78,101)/t32-,34-,35?,36?,37?,38?,39?,40?,41?,44-,45-,46-,47-,48-,49-,50-,51?,52?,53?,54?,55?,56?,57?,58-,59-,60-,61-,62-,63-,64-,67-,68-,69+,70-,71-,72-,73-/m1/s1
InChIKeyCDEBXFLKJAXAFD-DXSKXNEOSA-N
MW1877.11 g/mol
LogP-9.28
Rot. Bonds37

About (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide

(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide (PubChem CID 157191252) has the molecular formula C73H113N5O39S6 and a molecular weight of 1877.11 g/mol. Its IUPAC name is (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide.

Molecular Properties

Compound Name(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide
PubChem CID157191252
Molecular FormulaC73H113N5O39S6
Molecular Weight1877.11 g/mol
Exact Mass1875.53
IUPAC Name(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide
SMILESCN[C@H](CSCC1O[C@@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCSSc7ccccn7)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCSSc1ccccn1
InChIInChI=1S/C73H113N5O39S6/c1-31(84)9-15-102-17-18-103-16-10-33(85)21-32(65(100)77-13-19-120-122-42-7-3-5-11-75-42)27-118-29-40-63-49(91)56(98)72(109-40)114-61-38(25-82)105-69(52(94)45(61)87)113-60-37(24-81)108-71(55(97)48(60)90)117-64-41(30-119-28-34(74-2)66(101)78-14-20-121-123-43-8-4-6-12-76-43)110-73(57(99)50(64)92)115-62-39(26-83)106-68(53(95)46(62)88)111-58-35(22-79)104-67(51(93)44(58)86)112-59-36(23-80)107-70(116-63)54(96)47(59)89/h3-8,11-12,32,34-41,44-64,67-74,79-83,86-99H,9-10,13-30H2,1-2H3,(H,77,100)(H,78,101)/t32-,34-,35?,36?,37?,38?,39?,40?,41?,44-,45-,46-,47-,48-,49-,50-,51?,52?,53?,54?,55?,56?,57?,58-,59-,60-,61-,62-,63-,64-,67-,68-,69+,70-,71-,72-,73-/m1/s1
InChIKeyCDEBXFLKJAXAFD-DXSKXNEOSA-N
XLogP-9.28
TPSA662.20 Ų
H-Bond Donors22
H-Bond Acceptors48
Rotatable Bonds37
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001877.11
LogP ≤ 5-9.28
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

Analyze (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide?
The IUPAC name of (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide (CID 157191252) is (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide.
What is the SMILES notation for (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide?
The canonical SMILES for (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide is CN[C@H](CSCC1O[C@@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCSSc7ccccn7)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCSSc1ccccn1.
What is the InChIKey of (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide?
The InChIKey is CDEBXFLKJAXAFD-DXSKXNEOSA-N. The full InChI is InChI=1S/C73H113N5O39S6/c1-31(84)9-15-102-17-18-103-16-10-33(85)21-32(65(100)77-13-19-120-122-42-7-3-5-11-75-42)27-118-29-40-63-49(91)56(98)72(109-40)114-61-38(25-82)105-69(52(94)45(61)87)113-60-37(24-81)108-71(55(97)48(60)90)117-64-41(30-119-28-34(74-2)66(101)78-14-20-121-123-43-8-4-6-12-76-43)110-73(57(99)50(64)92)115-62-39(26-83)106-68(53(95)46(62)88)111-58-35(22-79)104-67(51(93)44(58)86)112-59-36(23-80)107-70(116-63)54(96)47(59)89/h3-8,11-12,32,34-41,44-64,67-74,79-83,86-99H,9-10,13-30H2,1-2H3,(H,77,100)(H,78,101)/t32-,34-,35?,36?,37?,38?,39?,40?,41?,44-,45-,46-,47-,48-,49-,50-,51?,52?,53?,54?,55?,56?,57?,58-,59-,60-,61-,62-,63-,64-,67-,68-,69+,70-,71-,72-,73-/m1/s1.
What are the key properties of (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide?
(2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide has a molecular weight of 1877.11 g/mol, XLogP of -9.28, 37 rotatable bonds, 22 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-6-[2-(3-oxobutoxy)ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-[[(2S)-2-(methylamino)-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]sulfanylmethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]hexanamide is sourced from PubChem (CID 157191252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).