2-[[(2R,3R,4S,5R,6R)-6-[2-[1-[2-[2-[3-[[5-[4-[3-[2-[2-[4-[2-[(2R,3R,4S,5R,6R)-6-[[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C83H129F5N12O44 — CID 169223360

About 2-[[(2R,3R,4S,5R,6R)-6-[2-[1-[2-[2-[3-[[5-[4-[3-[2-[2-[4-[2-[(2R,3R,4S,5R,6R)-6-[[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

2-[[(2R,3R,4S,5R,6R)-6-[2-[1-[2-[2-[3-[[5-[4-[3-[2-[2-[4-[2-[(2R,3R,4S,5R,6R)-6-[[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 169223360) has the molecular formula C83H129F5N12O44 and a molecular weight of 2093.98 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5R,6R)-6-[2-[1-[2-[2-[3-[[5-[4-[3-[2-[2-[4-[2-[(2R,3R,4S,5R,6R)-6-[[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4S,5R,6R)-6-[2-[1-[2-[2-[3-[[5-[4-[3-[2-[2-[4-[2-[(2R,3R,4S,5R,6R)-6-[[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 169223360
• Molecular Formula: C83H129F5N12O44
• Molecular Weight: 2093.98 g/mol
• Exact Mass: 2092.81
• IUPAC Name: 2-[[(2R,3R,4S,5R,6R)-6-[2-[1-[2-[2-[3-[[5-[4-[3-[2-[2-[4-[2-[(2R,3R,4S,5R,6R)-6-[[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: O=C(CCOCCOCCn1cc(CCO[C@@H]2O[C@H](COC3(C(=O)O)CC(O)C(NC(=O)CO)C(C(O)C(O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)nn1)NCCCCC(NC(=O)CCCNC(=O)CCOCCOCCn1cc(CCO[C@@H]2O[C@H](COC3(C(=O)O)CC(O)C(NC(=O)CO)C(C(O)C(O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)nn1)C(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C83H129F5N12O44/c84-59-60(85)62(87)74(63(88)61(59)86)142-58(114)10-18-130-26-30-134-32-33-135-31-27-131-21-13-91-77(123)46(4-1-2-11-89-53(109)8-16-128-24-28-132-22-14-99-36-44(95-97-99)6-19-136-78-72(121)70(119)68(117)51(140-78)42-138-82(80(124)125)34-47(105)64(93-56(112)40-103)75(143-82)66(115)49(107)38-101)92-55(111)5-3-12-90-54(110)9-17-129-25-29-133-23-15-100-37-45(96-98-100)7-20-137-79-73(122)71(120)69(118)52(141-79)43-139-83(81(126)127)35-48(106)65(94-57(113)41-104)76(144-83)67(116)50(108)39-102/h36-37,46-52,64-73,75-76,78-79,101-108,115-122H,1-35,38-43H2,(H,89,109)(H,90,110)(H,91,123)(H,92,111)(H,93,112)(H,94,113)(H,124,125)(H,126,127)/t46?,47?,48?,49?,50?,51-,52-,64?,65?,66?,67?,68+,69+,70+,71+,72-,73-,75?,76?,78-,79-,82?,83?/m1/s1
• InChIKey: PMLYWFFLCLLPLH-OHULTHLHSA-N
• XLogP: -12.03
• TPSA: 808.28 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 48
• Rotatable Bonds: 71
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2093.98
LogP ≤ 5	-12.03
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4S,5R,6R)-6-[2-[1-[2-[2-[3-[[5-[4-[3-[2-[2-[4-[2-[(2R,3R,4S,5R,6R)-6-[[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of 2-[[(2R,3R,4S,5R,6R)-6-[2-[1-[2-[2-[3-[[5-[4-[3-[2-[2-[4-[2-[(2R,3R,4S,5R,6R)-6-[[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 169223360) is 2-[[(2R,3R,4S,5R,6R)-6-[2-[1-[2-[2-[3-[[5-[4-[3-[2-[2-[4-[2-[(2R,3R,4S,5R,6R)-6-[[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for 2-[[(2R,3R,4S,5R,6R)-6-[2-[1-[2-[2-[3-[[5-[4-[3-[2-[2-[4-[2-[(2R,3R,4S,5R,6R)-6-[[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for 2-[[(2R,3R,4S,5R,6R)-6-[2-[1-[2-[2-[3-[[5-[4-[3-[2-[2-[4-[2-[(2R,3R,4S,5R,6R)-6-[[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is O=C(CCOCCOCCn1cc(CCO[C@@H]2O[C@H](COC3(C(=O)O)CC(O)C(NC(=O)CO)C(C(O)C(O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)nn1)NCCCCC(NC(=O)CCCNC(=O)CCOCCOCCn1cc(CCO[C@@H]2O[C@H](COC3(C(=O)O)CC(O)C(NC(=O)CO)C(C(O)C(O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)nn1)C(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 2-[[(2R,3R,4S,5R,6R)-6-[2-[1-[2-[2-[3-[[5-[4-[3-[2-[2-[4-[2-[(2R,3R,4S,5R,6R)-6-[[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is PMLYWFFLCLLPLH-OHULTHLHSA-N. The full InChI is InChI=1S/C83H129F5N12O44/c84-59-60(85)62(87)74(63(88)61(59)86)142-58(114)10-18-130-26-30-134-32-33-135-31-27-131-21-13-91-77(123)46(4-1-2-11-89-53(109)8-16-128-24-28-132-22-14-99-36-44(95-97-99)6-19-136-78-72(121)70(119)68(117)51(140-78)42-138-82(80(124)125)34-47(105)64(93-56(112)40-103)75(143-82)66(115)49(107)38-101)92-55(111)5-3-12-90-54(110)9-17-129-25-29-133-23-15-100-37-45(96-98-100)7-20-137-79-73(122)71(120)69(118)52(141-79)43-139-83(81(126)127)35-48(106)65(94-57(113)41-104)76(144-83)67(116)50(108)39-102/h36-37,46-52,64-73,75-76,78-79,101-108,115-122H,1-35,38-43H2,(H,89,109)(H,90,110)(H,91,123)(H,92,111)(H,93,112)(H,94,113)(H,124,125)(H,126,127)/t46?,47?,48?,49?,50?,51-,52-,64?,65?,66?,67?,68+,69+,70+,71+,72-,73-,75?,76?,78-,79-,82?,83?/m1/s1.

What are the key properties of 2-[[(2R,3R,4S,5R,6R)-6-[2-[1-[2-[2-[3-[[5-[4-[3-[2-[2-[4-[2-[(2R,3R,4S,5R,6R)-6-[[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

2-[[(2R,3R,4S,5R,6R)-6-[2-[1-[2-[2-[3-[[5-[4-[3-[2-[2-[4-[2-[(2R,3R,4S,5R,6R)-6-[[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 2093.98 g/mol, XLogP of -12.03, 71 rotatable bonds, 24 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4S,5R,6R)-6-[2-[1-[2-[2-[3-[[5-[4-[3-[2-[2-[4-[2-[(2R,3R,4S,5R,6R)-6-[[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 169223360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).