(3S,4R,6R)-6-[3-[2-[[5-[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-[[1-[2-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-5-oxopent-1-en-2-yl]amino]ethoxy]propoxy]-3-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C56H92N8O26 — CID 162024944

About (3S,4R,6R)-6-[3-[2-[[5-[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-[[1-[2-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-5-oxopent-1-en-2-yl]amino]ethoxy]propoxy]-3-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(3S,4R,6R)-6-[3-[2-[[5-[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-[[1-[2-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-5-oxopent-1-en-2-yl]amino]ethoxy]propoxy]-3-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 162024944) has the molecular formula C56H92N8O26 and a molecular weight of 1293.38 g/mol. Its IUPAC name is (3S,4R,6R)-6-[3-[2-[[5-[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-[[1-[2-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-5-oxopent-1-en-2-yl]amino]ethoxy]propoxy]-3-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[3-[2-[[5-[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-[[1-[2-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-5-oxopent-1-en-2-yl]amino]ethoxy]propoxy]-3-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 162024944
• Molecular Formula: C56H92N8O26
• Molecular Weight: 1293.38 g/mol
• Exact Mass: 1292.61
• IUPAC Name: (3S,4R,6R)-6-[3-[2-[[5-[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-[[1-[2-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-5-oxopent-1-en-2-yl]amino]ethoxy]propoxy]-3-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: C=C(CCC(=O)N(CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC)O[C@@H]2CC)Cc1cn(CCOCCO[C@@H]2OC(C(=O)O)[C@@H](O[C@H]3OC(C)[C@@H](O)[C@H](O)C3N)[C@H](O)C2O)nn1)NCCOCCCO[C@@H]1OC(C(=O)O)[C@@H](O[C@H]2OC(C)[C@@H](O)[C@H](O)C2N)[C@H](O)C1O
• InChI: InChI=1S/C56H92N8O26/c1-6-30-33-34(31(7-2)86-30)50(75)64(49(33)74)16-10-8-9-15-62(24-29-25-63(61-60-29)17-21-81-22-23-83-56-44(73)42(71)46(48(90-56)52(78)79)88-54-36(58)40(69)38(67)28(5)85-54)32(65)13-12-26(3)59-14-20-80-18-11-19-82-55-43(72)41(70)45(47(89-55)51(76)77)87-53-35(57)39(68)37(66)27(4)84-53/h25,27-28,30-31,33-48,53-56,59,66-73H,3,6-24,57-58H2,1-2,4-5H3,(H,76,77)(H,78,79)/t27?,28?,30-,31+,33+,34-,35?,36?,37-,38-,39-,40-,41-,42-,43?,44?,45+,46+,47?,48?,53-,54-,55-,56-/m1/s1
• InChIKey: JGYNNZOVKPAUCJ-CTOYNJTESA-N
• XLogP: -5.27
• TPSA: 490.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 35
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.38
LogP ≤ 5	-5.27
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[3-[2-[[5-[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-[[1-[2-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-5-oxopent-1-en-2-yl]amino]ethoxy]propoxy]-3-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4R,6R)-6-[3-[2-[[5-[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-[[1-[2-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-5-oxopent-1-en-2-yl]amino]ethoxy]propoxy]-3-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 162024944) is (3S,4R,6R)-6-[3-[2-[[5-[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-[[1-[2-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-5-oxopent-1-en-2-yl]amino]ethoxy]propoxy]-3-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4R,6R)-6-[3-[2-[[5-[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-[[1-[2-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-5-oxopent-1-en-2-yl]amino]ethoxy]propoxy]-3-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4R,6R)-6-[3-[2-[[5-[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-[[1-[2-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-5-oxopent-1-en-2-yl]amino]ethoxy]propoxy]-3-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is C=C(CCC(=O)N(CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC)O[C@@H]2CC)Cc1cn(CCOCCO[C@@H]2OC(C(=O)O)[C@@H](O[C@H]3OC(C)[C@@H](O)[C@H](O)C3N)[C@H](O)C2O)nn1)NCCOCCCO[C@@H]1OC(C(=O)O)[C@@H](O[C@H]2OC(C)[C@@H](O)[C@H](O)C2N)[C@H](O)C1O.

What is the InChIKey of (3S,4R,6R)-6-[3-[2-[[5-[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-[[1-[2-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-5-oxopent-1-en-2-yl]amino]ethoxy]propoxy]-3-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is JGYNNZOVKPAUCJ-CTOYNJTESA-N. The full InChI is InChI=1S/C56H92N8O26/c1-6-30-33-34(31(7-2)86-30)50(75)64(49(33)74)16-10-8-9-15-62(24-29-25-63(61-60-29)17-21-81-22-23-83-56-44(73)42(71)46(48(90-56)52(78)79)88-54-36(58)40(69)38(67)28(5)85-54)32(65)13-12-26(3)59-14-20-80-18-11-19-82-55-43(72)41(70)45(47(89-55)51(76)77)87-53-35(57)39(68)37(66)27(4)84-53/h25,27-28,30-31,33-48,53-56,59,66-73H,3,6-24,57-58H2,1-2,4-5H3,(H,76,77)(H,78,79)/t27?,28?,30-,31+,33+,34-,35?,36?,37-,38-,39-,40-,41-,42-,43?,44?,45+,46+,47?,48?,53-,54-,55-,56-/m1/s1.

What are the key properties of (3S,4R,6R)-6-[3-[2-[[5-[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-[[1-[2-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-5-oxopent-1-en-2-yl]amino]ethoxy]propoxy]-3-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

(3S,4R,6R)-6-[3-[2-[[5-[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-[[1-[2-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-5-oxopent-1-en-2-yl]amino]ethoxy]propoxy]-3-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1293.38 g/mol, XLogP of -5.27, 35 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[3-[2-[[5-[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-[[1-[2-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-5-oxopent-1-en-2-yl]amino]ethoxy]propoxy]-3-[(2R,4R,5S)-3-amino-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162024944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).