2-[[2-[[20-[[[2-(carboxymethyldisulfanyl)acetyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]methylamino]-2-oxoethyl]disulfanyl]acetic acid

C50H80N2O39S4 — CID 59223338

About 2-[[2-[[20-[[[2-(carboxymethyldisulfanyl)acetyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]methylamino]-2-oxoethyl]disulfanyl]acetic acid

2-[[2-[[20-[[[2-(carboxymethyldisulfanyl)acetyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]methylamino]-2-oxoethyl]disulfanyl]acetic acid (PubChem CID 59223338) has the molecular formula C50H80N2O39S4 and a molecular weight of 1461.43 g/mol. Its IUPAC name is 2-[[2-[[20-[[[2-(carboxymethyldisulfanyl)acetyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]methylamino]-2-oxoethyl]disulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[20-[[[2-(carboxymethyldisulfanyl)acetyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]methylamino]-2-oxoethyl]disulfanyl]acetic acid
• PubChem CID: 59223338
• Molecular Formula: C50H80N2O39S4
• Molecular Weight: 1461.43 g/mol
• Exact Mass: 1460.32
• IUPAC Name: 2-[[2-[[20-[[[2-(carboxymethyldisulfanyl)acetyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]methylamino]-2-oxoethyl]disulfanyl]acetic acid
• SMILES: O=C(O)CSSCC(=O)NCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CNC(=O)CSSCC(=O)O)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
• InChI: InChI=1S/C50H80N2O39S4/c53-3-14-39-27(68)34(75)48(82-14)89-41-16(5-55)80-46(32(73)25(41)66)85-37-12(1-51-19(58)8-92-94-10-21(60)61)79-45(31(72)24(37)65)88-40-15(4-54)83-49(35(76)28(40)69)91-43-18(7-57)84-50(36(77)29(43)70)90-42-17(6-56)81-47(33(74)26(42)67)86-38-13(78-44(87-39)30(71)23(38)64)2-52-20(59)9-93-95-11-22(62)63/h12-18,23-50,53-57,64-77H,1-11H2,(H,51,58)(H,52,59)(H,60,61)(H,62,63)
• InChIKey: KHHHNENMNAQUPC-UHFFFAOYSA-N
• XLogP: -14.05
• TPSA: 646.39 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 41
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.43
LogP ≤ 5	-14.05
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	41

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 2-[[2-[[20-[[[2-(carboxymethyldisulfanyl)acetyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]methylamino]-2-oxoethyl]disulfanyl]acetic acid?

The IUPAC name of 2-[[2-[[20-[[[2-(carboxymethyldisulfanyl)acetyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]methylamino]-2-oxoethyl]disulfanyl]acetic acid (CID 59223338) is 2-[[2-[[20-[[[2-(carboxymethyldisulfanyl)acetyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]methylamino]-2-oxoethyl]disulfanyl]acetic acid.

What is the SMILES notation for 2-[[2-[[20-[[[2-(carboxymethyldisulfanyl)acetyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]methylamino]-2-oxoethyl]disulfanyl]acetic acid?

The canonical SMILES for 2-[[2-[[20-[[[2-(carboxymethyldisulfanyl)acetyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]methylamino]-2-oxoethyl]disulfanyl]acetic acid is O=C(O)CSSCC(=O)NCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CNC(=O)CSSCC(=O)O)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.

What is the InChIKey of 2-[[2-[[20-[[[2-(carboxymethyldisulfanyl)acetyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]methylamino]-2-oxoethyl]disulfanyl]acetic acid?

The InChIKey is KHHHNENMNAQUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H80N2O39S4/c53-3-14-39-27(68)34(75)48(82-14)89-41-16(5-55)80-46(32(73)25(41)66)85-37-12(1-51-19(58)8-92-94-10-21(60)61)79-45(31(72)24(37)65)88-40-15(4-54)83-49(35(76)28(40)69)91-43-18(7-57)84-50(36(77)29(43)70)90-42-17(6-56)81-47(33(74)26(42)67)86-38-13(78-44(87-39)30(71)23(38)64)2-52-20(59)9-93-95-11-22(62)63/h12-18,23-50,53-57,64-77H,1-11H2,(H,51,58)(H,52,59)(H,60,61)(H,62,63).

What are the key properties of 2-[[2-[[20-[[[2-(carboxymethyldisulfanyl)acetyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]methylamino]-2-oxoethyl]disulfanyl]acetic acid?

2-[[2-[[20-[[[2-(carboxymethyldisulfanyl)acetyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]methylamino]-2-oxoethyl]disulfanyl]acetic acid has a molecular weight of 1461.43 g/mol, XLogP of -14.05, 19 rotatable bonds, 23 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[20-[[[2-(carboxymethyldisulfanyl)acetyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-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]methylamino]-2-oxoethyl]disulfanyl]acetic acid is sourced from PubChem (CID 59223338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).