(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine

C66H109N5O39S4 — CID 159761060

About (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine

(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine (PubChem CID 159761060) has the molecular formula C66H109N5O39S4 and a molecular weight of 1724.86 g/mol. Its IUPAC name is (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine.

Molecular Properties

• Compound Name: (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine
• PubChem CID: 159761060
• Molecular Formula: C66H109N5O39S4
• Molecular Weight: 1724.86 g/mol
• Exact Mass: 1723.56
• IUPAC Name: (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine
• SMILES: 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(N)=O)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(N)=O.NCCSSc1ccccn1
• InChI: InChI=1S/C59H99N3O39S2.C7H10N2S2/c1-19(68)3-5-86-7-8-87-6-4-21(69)9-20(51(60)84)15-102-17-28-49-35(75)42(82)58(93-28)98-47-26(13-66)89-55(38(78)31(47)71)97-46-25(12-65)92-57(41(81)34(46)74)101-50-29(18-103-16-22(62-2)52(61)85)94-59(43(83)36(50)76)99-48-27(14-67)90-54(39(79)32(48)72)95-44-23(10-63)88-53(37(77)30(44)70)96-45-24(11-64)91-56(100-49)40(80)33(45)73;8-4-6-10-11-7-3-1-2-5-9-7/h20,22-50,53-59,62-67,70-83H,3-18H2,1-2H3,(H2,60,84)(H2,61,85);1-3,5H,4,6,8H2/t20-,22-,23?,24?,25?,26?,27?,28?,29?,30-,31-,32-,33-,34-,35-,36-,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,53-,54-,55+,56-,57+,58-,59+;/m1./s1
• InChIKey: NEWRKZJAYSKAAA-LHPABVIMSA-N
• XLogP: -12.43
• TPSA: 703.31 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 46
• Rotatable Bonds: 31
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1724.86
LogP ≤ 5	-12.43
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine?

The IUPAC name of (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine (CID 159761060) is (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine.

What is the SMILES notation for (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine?

The canonical SMILES for (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine 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(N)=O)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(N)=O.NCCSSc1ccccn1.

What is the InChIKey of (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine?

The InChIKey is NEWRKZJAYSKAAA-LHPABVIMSA-N. The full InChI is InChI=1S/C59H99N3O39S2.C7H10N2S2/c1-19(68)3-5-86-7-8-87-6-4-21(69)9-20(51(60)84)15-102-17-28-49-35(75)42(82)58(93-28)98-47-26(13-66)89-55(38(78)31(47)71)97-46-25(12-65)92-57(41(81)34(46)74)101-50-29(18-103-16-22(62-2)52(61)85)94-59(43(83)36(50)76)99-48-27(14-67)90-54(39(79)32(48)72)95-44-23(10-63)88-53(37(77)30(44)70)96-45-24(11-64)91-56(100-49)40(80)33(45)73;8-4-6-10-11-7-3-1-2-5-9-7/h20,22-50,53-59,62-67,70-83H,3-18H2,1-2H3,(H2,60,84)(H2,61,85);1-3,5H,4,6,8H2/t20-,22-,23?,24?,25?,26?,27?,28?,29?,30-,31-,32-,33-,34-,35-,36-,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,53-,54-,55+,56-,57+,58-,59+;/m1./s1.

What are the key properties of (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine?

(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine has a molecular weight of 1724.86 g/mol, XLogP of -12.43, 31 rotatable bonds, 23 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-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]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanamide;2-(pyridin-2-yldisulfanyl)ethanamine is sourced from PubChem (CID 159761060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).