3-[(2S,5S)-3,6-dioxo-5-[3-oxo-3-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]ethylamino]propyl]piperazin-2-yl]propanoic acid

C54H88N4O39 — CID 21456761

About 3-[(2S,5S)-3,6-dioxo-5-[3-oxo-3-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]ethylamino]propyl]piperazin-2-yl]propanoic acid

3-[(2S,5S)-3,6-dioxo-5-[3-oxo-3-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]ethylamino]propyl]piperazin-2-yl]propanoic acid (PubChem CID 21456761) has the molecular formula C54H88N4O39 and a molecular weight of 1417.29 g/mol. Its IUPAC name is 3-[(2S,5S)-3,6-dioxo-5-[3-oxo-3-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]ethylamino]propyl]piperazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,5S)-3,6-dioxo-5-[3-oxo-3-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]ethylamino]propyl]piperazin-2-yl]propanoic acid
• PubChem CID: 21456761
• Molecular Formula: C54H88N4O39
• Molecular Weight: 1417.29 g/mol
• Exact Mass: 1416.50
• IUPAC Name: 3-[(2S,5S)-3,6-dioxo-5-[3-oxo-3-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]ethylamino]propyl]piperazin-2-yl]propanoic acid
• SMILES: O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)NCCNC[C@@H]2O[C@@H]3O[C@H]4[C@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@H]9CO)O[C@H]8CO)O[C@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)NC1=O
• InChI: InChI=1S/C54H88N4O39/c59-8-17-40-27(70)34(77)50(86-17)94-42-19(10-61)88-52(36(79)29(42)72)96-44-21(12-63)90-54(38(81)31(44)74)97-45-22(13-64)89-53(37(80)30(45)73)95-43-20(11-62)87-51(35(78)28(43)71)93-41-18(9-60)85-49(33(76)26(41)69)91-39-16(84-48(92-40)32(75)25(39)68)7-55-5-6-56-23(65)3-1-14-46(82)58-15(47(83)57-14)2-4-24(66)67/h14-22,25-45,48-55,59-64,68-81H,1-13H2,(H,56,65)(H,57,83)(H,58,82)(H,66,67)/t14-,15-,16-,17+,18-,19+,20-,21+,22-,25+,26+,27+,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,48+,49+,50+,51+,52+,53+,54+/m0/s1
• InChIKey: KJEKGAAIBMZNGA-NCRXFJBUSA-N
• XLogP: -16.89
• TPSA: 670.45 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 39
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.29
LogP ≤ 5	-16.89
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-3,6-dioxo-5-[3-oxo-3-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]ethylamino]propyl]piperazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S,5S)-3,6-dioxo-5-[3-oxo-3-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]ethylamino]propyl]piperazin-2-yl]propanoic acid (CID 21456761) is 3-[(2S,5S)-3,6-dioxo-5-[3-oxo-3-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]ethylamino]propyl]piperazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S,5S)-3,6-dioxo-5-[3-oxo-3-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]ethylamino]propyl]piperazin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S,5S)-3,6-dioxo-5-[3-oxo-3-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]ethylamino]propyl]piperazin-2-yl]propanoic acid is O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)NCCNC[C@@H]2O[C@@H]3O[C@H]4[C@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@H]9CO)O[C@H]8CO)O[C@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)NC1=O.

What is the InChIKey of 3-[(2S,5S)-3,6-dioxo-5-[3-oxo-3-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]ethylamino]propyl]piperazin-2-yl]propanoic acid?

The InChIKey is KJEKGAAIBMZNGA-NCRXFJBUSA-N. The full InChI is InChI=1S/C54H88N4O39/c59-8-17-40-27(70)34(77)50(86-17)94-42-19(10-61)88-52(36(79)29(42)72)96-44-21(12-63)90-54(38(81)31(44)74)97-45-22(13-64)89-53(37(80)30(45)73)95-43-20(11-62)87-51(35(78)28(43)71)93-41-18(9-60)85-49(33(76)26(41)69)91-39-16(84-48(92-40)32(75)25(39)68)7-55-5-6-56-23(65)3-1-14-46(82)58-15(47(83)57-14)2-4-24(66)67/h14-22,25-45,48-55,59-64,68-81H,1-13H2,(H,56,65)(H,57,83)(H,58,82)(H,66,67)/t14-,15-,16-,17+,18-,19+,20-,21+,22-,25+,26+,27+,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,48+,49+,50+,51+,52+,53+,54+/m0/s1.

What are the key properties of 3-[(2S,5S)-3,6-dioxo-5-[3-oxo-3-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]ethylamino]propyl]piperazin-2-yl]propanoic acid?

3-[(2S,5S)-3,6-dioxo-5-[3-oxo-3-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]ethylamino]propyl]piperazin-2-yl]propanoic acid has a molecular weight of 1417.29 g/mol, XLogP of -16.89, 17 rotatable bonds, 25 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S)-3,6-dioxo-5-[3-oxo-3-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]ethylamino]propyl]piperazin-2-yl]propanoic acid is sourced from PubChem (CID 21456761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).