(2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[(5S)-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-[[(2S)-6-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)hexan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C115H140F5N17O40 — CID 164574894

About (2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[(5S)-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-[[(2S)-6-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)hexan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[(5S)-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-[[(2S)-6-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)hexan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 164574894) has the molecular formula C115H140F5N17O40 and a molecular weight of 2495.45 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[(5S)-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-[[(2S)-6-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)hexan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[(5S)-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-[[(2S)-6-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)hexan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 164574894
• Molecular Formula: C115H140F5N17O40
• Molecular Weight: 2495.45 g/mol
• Exact Mass: 2493.94
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[(5S)-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-[[(2S)-6-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)hexan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cccc(Oc3ccccc3)c2)O[C@@](OCCOCCOCc2cn(CCCC[C@H](NC(=O)CCCn3cc(COCCOCCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c5cccc(Oc6ccccc6)c5)O4)nn3)C(=O)N[C@@H](CCCCn3cc(COCCOCCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c5cccc(Oc6ccccc6)c5)O4)nn3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)nn2)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C115H140F5N17O40/c1-66(138)124-95-83(141)54-113(110(156)157,175-102(95)98(148)86(144)57-121-105(151)69-21-17-30-78(51-69)171-75-24-7-4-8-25-75)168-48-45-162-39-42-165-63-72-60-135(132-129-72)36-15-13-33-81(127-89(147)35-20-38-137-62-74(131-134-137)65-167-44-41-164-47-50-170-115(112(160)161)56-85(143)97(126-68(3)140)104(177-115)100(150)88(146)59-123-107(153)71-23-19-32-80(53-71)173-77-28-11-6-12-29-77)108(154)128-82(109(155)174-101-93(119)91(117)90(116)92(118)94(101)120)34-14-16-37-136-61-73(130-133-136)64-166-43-40-163-46-49-169-114(111(158)159)55-84(142)96(125-67(2)139)103(176-114)99(149)87(145)58-122-106(152)70-22-18-31-79(52-70)172-76-26-9-5-10-27-76/h4-12,17-19,21-32,51-53,60-62,81-88,95-100,102-104,141-146,148-150H,13-16,20,33-50,54-59,63-65H2,1-3H3,(H,121,151)(H,122,152)(H,123,153)(H,124,138)(H,125,139)(H,126,140)(H,127,147)(H,128,154)(H,156,157)(H,158,159)(H,160,161)/t81-,82-,83-,84-,85-,86+,87+,88+,95+,96+,97+,98+,99+,100+,102+,103+,104+,113+,114+,115+/m0/s1
• InChIKey: PJAVYNJPZVISQI-CBZDANDOSA-N
• XLogP: 2.04
• TPSA: 783.65 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 46
• Rotatable Bonds: 73
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2495.45
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	46

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 (2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[(5S)-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-[[(2S)-6-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)hexan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[(5S)-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-[[(2S)-6-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)hexan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 164574894) is (2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[(5S)-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-[[(2S)-6-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)hexan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[(5S)-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-[[(2S)-6-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)hexan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[(5S)-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-[[(2S)-6-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)hexan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cccc(Oc3ccccc3)c2)O[C@@](OCCOCCOCc2cn(CCCC[C@H](NC(=O)CCCn3cc(COCCOCCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c5cccc(Oc6ccccc6)c5)O4)nn3)C(=O)N[C@@H](CCCCn3cc(COCCOCCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c5cccc(Oc6ccccc6)c5)O4)nn3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)nn2)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[(5S)-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-[[(2S)-6-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)hexan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is PJAVYNJPZVISQI-CBZDANDOSA-N. The full InChI is InChI=1S/C115H140F5N17O40/c1-66(138)124-95-83(141)54-113(110(156)157,175-102(95)98(148)86(144)57-121-105(151)69-21-17-30-78(51-69)171-75-24-7-4-8-25-75)168-48-45-162-39-42-165-63-72-60-135(132-129-72)36-15-13-33-81(127-89(147)35-20-38-137-62-74(131-134-137)65-167-44-41-164-47-50-170-115(112(160)161)56-85(143)97(126-68(3)140)104(177-115)100(150)88(146)59-123-107(153)71-23-19-32-80(53-71)173-77-28-11-6-12-29-77)108(154)128-82(109(155)174-101-93(119)91(117)90(116)92(118)94(101)120)34-14-16-37-136-61-73(130-133-136)64-166-43-40-163-46-49-169-114(111(158)159)55-84(142)96(125-67(2)139)103(176-114)99(149)87(145)58-122-106(152)70-22-18-31-79(52-70)172-76-26-9-5-10-27-76/h4-12,17-19,21-32,51-53,60-62,81-88,95-100,102-104,141-146,148-150H,13-16,20,33-50,54-59,63-65H2,1-3H3,(H,121,151)(H,122,152)(H,123,153)(H,124,138)(H,125,139)(H,126,140)(H,127,147)(H,128,154)(H,156,157)(H,158,159)(H,160,161)/t81-,82-,83-,84-,85-,86+,87+,88+,95+,96+,97+,98+,99+,100+,102+,103+,104+,113+,114+,115+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[(5S)-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-[[(2S)-6-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)hexan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[(5S)-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-[[(2S)-6-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)hexan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 2495.45 g/mol, XLogP of 2.04, 73 rotatable bonds, 20 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[(5S)-5-[4-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butanoylamino]-6-[[(2S)-6-[4-[2-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)hexan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 164574894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).