2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]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]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C77H121F5N12O36S2 — CID 169223370

About 2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]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]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]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]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 169223370) has the molecular formula C77H121F5N12O36S2 and a molecular weight of 1949.99 g/mol. Its IUPAC name is 2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]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]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]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]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 169223370
• Molecular Formula: C77H121F5N12O36S2
• Molecular Weight: 1949.99 g/mol
• Exact Mass: 1948.74
• IUPAC Name: 2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]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]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: O=C(CCOCCOCCn1cc(COCCOCCSC2(C(=O)O)CC(O)C(NC(=O)CO)C([C@H](O)[C@H](O)CO)O2)nn1)NCCCC[C@H](NC(=O)CCCNC(=O)CCOCCOCCn1cc(COCCOCCSC2(C(=O)O)CC(O)C(NC(=O)CO)C([C@H](O)[C@H](O)CO)O2)nn1)C(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C77H121F5N12O36S2/c78-61-62(79)64(81)70(65(82)63(61)80)128-60(108)8-16-118-22-26-122-28-29-123-27-23-119-17-11-85-73(111)50(4-1-2-9-83-55(103)6-14-116-20-24-120-18-12-93-40-48(89-91-93)46-126-32-30-124-34-36-131-76(74(112)113)38-51(99)66(87-58(106)44-97)71(129-76)68(109)53(101)42-95)86-57(105)5-3-10-84-56(104)7-15-117-21-25-121-19-13-94-41-49(90-92-94)47-127-33-31-125-35-37-132-77(75(114)115)39-52(100)67(88-59(107)45-98)72(130-77)69(110)54(102)43-96/h40-41,50-54,66-69,71-72,95-102,109-110H,1-39,42-47H2,(H,83,103)(H,84,104)(H,85,111)(H,86,105)(H,87,106)(H,88,107)(H,112,113)(H,114,115)/t50-,51?,52?,53+,54+,66?,67?,68+,69+,71?,72?,76?,77?/m0/s1
• InChIKey: PDXXBYCANMUPPC-OPXOAZFASA-N
• XLogP: -6.27
• TPSA: 668.44 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 42
• Rotatable Bonds: 75
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1949.99
LogP ≤ 5	-6.27
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	42

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-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]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]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of 2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]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]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 169223370) is 2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]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]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for 2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]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]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for 2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]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]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is O=C(CCOCCOCCn1cc(COCCOCCSC2(C(=O)O)CC(O)C(NC(=O)CO)C([C@H](O)[C@H](O)CO)O2)nn1)NCCCC[C@H](NC(=O)CCCNC(=O)CCOCCOCCn1cc(COCCOCCSC2(C(=O)O)CC(O)C(NC(=O)CO)C([C@H](O)[C@H](O)CO)O2)nn1)C(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]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]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is PDXXBYCANMUPPC-OPXOAZFASA-N. The full InChI is InChI=1S/C77H121F5N12O36S2/c78-61-62(79)64(81)70(65(82)63(61)80)128-60(108)8-16-118-22-26-122-28-29-123-27-23-119-17-11-85-73(111)50(4-1-2-9-83-55(103)6-14-116-20-24-120-18-12-93-40-48(89-91-93)46-126-32-30-124-34-36-131-76(74(112)113)38-51(99)66(87-58(106)44-97)71(129-76)68(109)53(101)42-95)86-57(105)5-3-10-84-56(104)7-15-117-21-25-121-19-13-94-41-49(90-92-94)47-127-33-31-125-35-37-132-77(75(114)115)39-52(100)67(88-59(107)45-98)72(130-77)69(110)54(102)43-96/h40-41,50-54,66-69,71-72,95-102,109-110H,1-39,42-47H2,(H,83,103)(H,84,104)(H,85,111)(H,86,105)(H,87,106)(H,88,107)(H,112,113)(H,114,115)/t50-,51?,52?,53+,54+,66?,67?,68+,69+,71?,72?,76?,77?/m0/s1.

What are the key properties of 2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]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]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]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]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1949.99 g/mol, XLogP of -6.27, 75 rotatable bonds, 18 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]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]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 169223370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).