3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide

C53H93N5O33S3 — CID 89119607

About 3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide

3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide (PubChem CID 89119607) has the molecular formula C53H93N5O33S3 and a molecular weight of 1424.53 g/mol. Its IUPAC name is 3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide.

Molecular Properties

• Compound Name: 3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide
• PubChem CID: 89119607
• Molecular Formula: C53H93N5O33S3
• Molecular Weight: 1424.53 g/mol
• Exact Mass: 1423.49
• IUPAC Name: 3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide
• SMILES: CCSCC/N=C(\N)C/C(N)=N/CCSCC1O[C@@H]2O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](O[C@@H]5C(CSCCN)O[C@@H](O[C@@H]6C(CO)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
• InChI: InChI=1S/C53H93N5O33S3/c1-2-92-7-4-57-24(55)9-25(56)58-5-8-94-16-23-46-32(70)39(77)53(84-23)89-44-21(14-63)80-49(35(73)28(44)66)87-41-18(11-60)81-50(36(74)29(41)67)90-45-22(15-93-6-3-54)83-52(38(76)31(45)69)88-43-20(13-62)79-48(34(72)27(43)65)85-40-17(10-59)78-47(33(71)26(40)64)86-42-19(12-61)82-51(91-46)37(75)30(42)68/h17-23,26-53,59-77H,2-16,54H2,1H3,(H2,55,57)(H2,56,58)/t17?,18?,19?,20?,21?,22?,23?,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+,51+,52+,53-/m1/s1
• InChIKey: SMMZEBOUMVVWSI-UWHGEGKCSA-N
• XLogP: -12.93
• TPSA: 616.37 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.53
LogP ≤ 5	-12.93
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide?

The IUPAC name of 3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide (CID 89119607) is 3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide.

What is the SMILES notation for 3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide?

The canonical SMILES for 3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide is CCSCC/N=C(\N)C/C(N)=N/CCSCC1O[C@@H]2O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](O[C@@H]5C(CSCCN)O[C@@H](O[C@@H]6C(CO)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.

What is the InChIKey of 3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide?

The InChIKey is SMMZEBOUMVVWSI-UWHGEGKCSA-N. The full InChI is InChI=1S/C53H93N5O33S3/c1-2-92-7-4-57-24(55)9-25(56)58-5-8-94-16-23-46-32(70)39(77)53(84-23)89-44-21(14-63)80-49(35(73)28(44)66)87-41-18(11-60)81-50(36(74)29(41)67)90-45-22(15-93-6-3-54)83-52(38(76)31(45)69)88-43-20(13-62)79-48(34(72)27(43)65)85-40-17(10-59)78-47(33(71)26(40)64)86-42-19(12-61)82-51(91-46)37(75)30(42)68/h17-23,26-53,59-77H,2-16,54H2,1H3,(H2,55,57)(H2,56,58)/t17?,18?,19?,20?,21?,22?,23?,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+,51+,52+,53-/m1/s1.

What are the key properties of 3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide?

3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide has a molecular weight of 1424.53 g/mol, XLogP of -12.93, 20 rotatable bonds, 22 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-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-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide is sourced from PubChem (CID 89119607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).