N-[2-(2-aminoethylamino)ethyl]-3-[[(1R,3R,6S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-10,15,20,25,30,35-hexakis[[3-[2-(2-aminoethylamino)ethylamino]-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-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]methylsulfanyl]propanamide

C91H175N21O35S7 — CID 173487654

About N-[2-(2-aminoethylamino)ethyl]-3-[[(1R,3R,6S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-10,15,20,25,30,35-hexakis[[3-[2-(2-aminoethylamino)ethylamino]-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-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]methylsulfanyl]propanamide

N-[2-(2-aminoethylamino)ethyl]-3-[[(1R,3R,6S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-10,15,20,25,30,35-hexakis[[3-[2-(2-aminoethylamino)ethylamino]-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-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]methylsulfanyl]propanamide (PubChem CID 173487654) has the molecular formula C91H175N21O35S7 and a molecular weight of 2347.98 g/mol. Its IUPAC name is N-[2-(2-aminoethylamino)ethyl]-3-[[(1R,3R,6S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-10,15,20,25,30,35-hexakis[[3-[2-(2-aminoethylamino)ethylamino]-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-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]methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[2-(2-aminoethylamino)ethyl]-3-[[(1R,3R,6S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-10,15,20,25,30,35-hexakis[[3-[2-(2-aminoethylamino)ethylamino]-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-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]methylsulfanyl]propanamide
• PubChem CID: 173487654
• Molecular Formula: C91H175N21O35S7
• Molecular Weight: 2347.98 g/mol
• Exact Mass: 2346.06
• IUPAC Name: N-[2-(2-aminoethylamino)ethyl]-3-[[(1R,3R,6S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-10,15,20,25,30,35-hexakis[[3-[2-(2-aminoethylamino)ethylamino]-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-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]methylsulfanyl]propanamide
• SMILES: NCCNCCNC(=O)CCSCC1OC2O[C@@H]3C(CSCCC(=O)NCCNCCN)O[C@@H](O[C@H]4C(CSCCC(=O)NCCNCCN)O[C@H](O[C@@H]5C(CSCCC(=O)NCCNCCN)O[C@@H](O[C@@H]6C(CSCCC(=O)NCCNCCN)O[C@H](O[C@@H]7C(CSCCC(=O)NCCNCCN)O[C@@H](O[C@@H]8C(CSCCC(=O)NCCNCCN)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/C91H175N21O35S7/c92-8-15-99-22-29-106-57(113)1-36-148-43-50-78-64(120)71(127)85(134-50)142-79-51(44-149-37-2-58(114)107-30-23-100-16-9-93)136-87(73(129)66(79)122)144-81-53(46-151-39-4-60(116)109-32-25-102-18-11-95)138-89(75(131)68(81)124)146-83-55(48-153-41-6-62(118)111-34-27-104-20-13-97)140-91(77(133)70(83)126)147-84-56(49-154-42-7-63(119)112-35-28-105-21-14-98)139-90(76(132)69(84)125)145-82-54(47-152-40-5-61(117)110-33-26-103-19-12-96)137-88(74(130)67(82)123)143-80-52(135-86(141-78)72(128)65(80)121)45-150-38-3-59(115)108-31-24-101-17-10-94/h50-56,64-91,99-105,120-133H,1-49,92-98H2,(H,106,113)(H,107,114)(H,108,115)(H,109,116)(H,110,117)(H,111,118)(H,112,119)/t50?,51?,52?,53?,54?,55?,56?,64-,65-,66-,67-,68-,69-,70-,71?,72?,73?,74?,75?,76?,77?,78-,79-,80-,81-,82-,83-,84+,85+,86-,87+,88+,89?,90-,91+/m1/s1
• InChIKey: KZEPVWJTNXOFKW-VWSDQSKESA-N
• XLogP: -16.66
• TPSA: 882.49 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 56
• Rotatable Bonds: 70
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2347.98
LogP ≤ 5	-16.66
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(2-aminoethylamino)ethyl]-3-[[(1R,3R,6S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-10,15,20,25,30,35-hexakis[[3-[2-(2-aminoethylamino)ethylamino]-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-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]methylsulfanyl]propanamide (CID 173487654) is N-[2-(2-aminoethylamino)ethyl]-3-[[(1R,3R,6S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-10,15,20,25,30,35-hexakis[[3-[2-(2-aminoethylamino)ethylamino]-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-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]methylsulfanyl]propanamide.

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

The canonical SMILES for N-[2-(2-aminoethylamino)ethyl]-3-[[(1R,3R,6S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-10,15,20,25,30,35-hexakis[[3-[2-(2-aminoethylamino)ethylamino]-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-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]methylsulfanyl]propanamide is NCCNCCNC(=O)CCSCC1OC2O[C@@H]3C(CSCCC(=O)NCCNCCN)O[C@@H](O[C@H]4C(CSCCC(=O)NCCNCCN)O[C@H](O[C@@H]5C(CSCCC(=O)NCCNCCN)O[C@@H](O[C@@H]6C(CSCCC(=O)NCCNCCN)O[C@H](O[C@@H]7C(CSCCC(=O)NCCNCCN)O[C@@H](O[C@@H]8C(CSCCC(=O)NCCNCCN)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 N-[2-(2-aminoethylamino)ethyl]-3-[[(1R,3R,6S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-10,15,20,25,30,35-hexakis[[3-[2-(2-aminoethylamino)ethylamino]-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-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]methylsulfanyl]propanamide?

The InChIKey is KZEPVWJTNXOFKW-VWSDQSKESA-N. The full InChI is InChI=1S/C91H175N21O35S7/c92-8-15-99-22-29-106-57(113)1-36-148-43-50-78-64(120)71(127)85(134-50)142-79-51(44-149-37-2-58(114)107-30-23-100-16-9-93)136-87(73(129)66(79)122)144-81-53(46-151-39-4-60(116)109-32-25-102-18-11-95)138-89(75(131)68(81)124)146-83-55(48-153-41-6-62(118)111-34-27-104-20-13-97)140-91(77(133)70(83)126)147-84-56(49-154-42-7-63(119)112-35-28-105-21-14-98)139-90(76(132)69(84)125)145-82-54(47-152-40-5-61(117)110-33-26-103-19-12-96)137-88(74(130)67(82)123)143-80-52(135-86(141-78)72(128)65(80)121)45-150-38-3-59(115)108-31-24-101-17-10-94/h50-56,64-91,99-105,120-133H,1-49,92-98H2,(H,106,113)(H,107,114)(H,108,115)(H,109,116)(H,110,117)(H,111,118)(H,112,119)/t50?,51?,52?,53?,54?,55?,56?,64-,65-,66-,67-,68-,69-,70-,71?,72?,73?,74?,75?,76?,77?,78-,79-,80-,81-,82-,83-,84+,85+,86-,87+,88+,89?,90-,91+/m1/s1.

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

N-[2-(2-aminoethylamino)ethyl]-3-[[(1R,3R,6S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-10,15,20,25,30,35-hexakis[[3-[2-(2-aminoethylamino)ethylamino]-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-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]methylsulfanyl]propanamide has a molecular weight of 2347.98 g/mol, XLogP of -16.66, 70 rotatable bonds, 35 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethylamino)ethyl]-3-[[(1R,3R,6S,11S,13R,16S,18R,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-10,15,20,25,30,35-hexakis[[3-[2-(2-aminoethylamino)ethylamino]-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-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]methylsulfanyl]propanamide is sourced from PubChem (CID 173487654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).