(2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C₅₆H₅₅N₇O₂₃S — CID 176814597

About (2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 176814597) has the molecular formula C₅₆H₅₅N₇O₂₃S and a molecular weight of 1226.15 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 176814597
• Molecular Formula: C₅₆H₅₅N₇O₂₃S
• Molecular Weight: 1226.15 g/mol
• Exact Mass: 1225.31
• IUPAC Name: (2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccc(OS(=O)(=O)Oc2cc(C(=O)N(C)CCOCCn4cc(COCCOCCN5C(=O)C=CC5=O)nn4)ccc2OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)OCO3
• InChI: InChI=1S/C56H55N7O23S/c1-3-56(74)36-22-38-46-34(25-63(38)52(70)35(36)27-80-55(56)73)45(33-21-40-41(82-28-81-40)23-37(33)57-46)29-4-7-32(8-5-29)85-87(75,76)86-42-20-30(6-9-39(42)83-54-49(68)47(66)48(67)50(84-54)53(71)72)51(69)60(2)12-15-77-16-13-61-24-31(58-59-61)26-79-19-18-78-17-14-62-43(64)10-11-44(62)65/h4-11,20-24,47-50,54,66-68,74H,3,12-19,25-28H2,1-2H3,(H,71,72)/t47-,48-,49+,50-,54?,56-/m0/s1
• InChIKey: MYJHUVVKDQFMOC-SPVSNVKYSA-N
• XLogP: 0.29
• TPSA: 385.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1226.15
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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 (2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 176814597) is (2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccc(OS(=O)(=O)Oc2cc(C(=O)N(C)CCOCCn4cc(COCCOCCN5C(=O)C=CC5=O)nn4)ccc2OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)OCO3.

What is the InChIKey of (2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is MYJHUVVKDQFMOC-SPVSNVKYSA-N. The full InChI is InChI=1S/C56H55N7O23S/c1-3-56(74)36-22-38-46-34(25-63(38)52(70)35(36)27-80-55(56)73)45(33-21-40-41(82-28-81-40)23-37(33)57-46)29-4-7-32(8-5-29)85-87(75,76)86-42-20-30(6-9-39(42)83-54-49(68)47(66)48(67)50(84-54)53(71)72)51(69)60(2)12-15-77-16-13-61-24-31(58-59-61)26-79-19-18-78-17-14-62-43(64)10-11-44(62)65/h4-11,20-24,47-50,54,66-68,74H,3,12-19,25-28H2,1-2H3,(H,71,72)/t47-,48-,49+,50-,54?,56-/m0/s1.

What are the key properties of (2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1226.15 g/mol, XLogP of 0.29, 24 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 176814597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176814597 — identifiers, structure, computed properties (public domain)

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