(2S,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[2-[2-[3-[[(5R)-5-[4-[3-[2-[2-[4-[2-[2-[(2S,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]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]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C103H139F5N14O38 — CID 175753608

About (2S,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[2-[2-[3-[[(5R)-5-[4-[3-[2-[2-[4-[2-[2-[(2S,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]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]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[2-[2-[3-[[(5R)-5-[4-[3-[2-[2-[4-[2-[2-[(2S,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]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]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 175753608) has the molecular formula C103H139F5N14O38 and a molecular weight of 2276.30 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[2-[2-[3-[[(5R)-5-[4-[3-[2-[2-[4-[2-[2-[(2S,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]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]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[2-[2-[3-[[(5R)-5-[4-[3-[2-[2-[4-[2-[2-[(2S,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]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]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 175753608
• Molecular Formula: C103H139F5N14O38
• Molecular Weight: 2276.30 g/mol
• Exact Mass: 2274.93
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[2-[2-[3-[[(5R)-5-[4-[3-[2-[2-[4-[2-[2-[(2S,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]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]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(CCOCCOCCC(=O)NCCCC[C@@H](NC(=O)CCCNC(=O)CCOCCOCCn3cc(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)NCCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)nn2)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C103H139F5N14O38/c1-66(123)114-90-77(125)58-102(100(138)139,159-95(90)92(133)79(127)60-112-97(135)68-14-11-20-74(56-68)156-72-16-5-3-6-17-72)154-54-52-150-48-50-152-64-70-62-121(119-117-70)30-36-146-42-38-142-32-24-81(129)109-27-10-9-22-76(99(137)111-29-35-145-41-45-149-47-46-148-44-40-144-34-26-84(132)158-94-88(107)86(105)85(104)87(106)89(94)108)116-83(131)23-13-28-110-82(130)25-33-143-39-43-147-37-31-122-63-71(118-120-122)65-153-51-49-151-53-55-155-103(101(140)141)59-78(126)91(115-67(2)124)96(160-103)93(134)80(128)61-113-98(136)69-15-12-21-75(57-69)157-73-18-7-4-8-19-73/h3-8,11-12,14-21,56-57,62-63,76-80,90-93,95-96,125-128,133-134H,9-10,13,22-55,58-61,64-65H2,1-2H3,(H,109,129)(H,110,130)(H,111,137)(H,112,135)(H,113,136)(H,114,123)(H,115,124)(H,116,131)(H,138,139)(H,140,141)/t76-,77+,78+,79-,80-,90-,91-,92-,93-,95-,96-,102+,103+/m1/s1
• InChIKey: LXTHMCXEJFZAST-KMJOJOELSA-N
• XLogP: 0.82
• TPSA: 682.64 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 42
• Rotatable Bonds: 81
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2276.30
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	16
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 (2S,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[2-[2-[3-[[(5R)-5-[4-[3-[2-[2-[4-[2-[2-[(2S,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]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]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[2-[2-[3-[[(5R)-5-[4-[3-[2-[2-[4-[2-[2-[(2S,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]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]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 175753608) is (2S,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[2-[2-[3-[[(5R)-5-[4-[3-[2-[2-[4-[2-[2-[(2S,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]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]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[2-[2-[3-[[(5R)-5-[4-[3-[2-[2-[4-[2-[2-[(2S,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]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]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[2-[2-[3-[[(5R)-5-[4-[3-[2-[2-[4-[2-[2-[(2S,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]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]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(CCOCCOCCC(=O)NCCCC[C@@H](NC(=O)CCCNC(=O)CCOCCOCCn3cc(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)NCCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)nn2)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[2-[2-[3-[[(5R)-5-[4-[3-[2-[2-[4-[2-[2-[(2S,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]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]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is LXTHMCXEJFZAST-KMJOJOELSA-N. The full InChI is InChI=1S/C103H139F5N14O38/c1-66(123)114-90-77(125)58-102(100(138)139,159-95(90)92(133)79(127)60-112-97(135)68-14-11-20-74(56-68)156-72-16-5-3-6-17-72)154-54-52-150-48-50-152-64-70-62-121(119-117-70)30-36-146-42-38-142-32-24-81(129)109-27-10-9-22-76(99(137)111-29-35-145-41-45-149-47-46-148-44-40-144-34-26-84(132)158-94-88(107)86(105)85(104)87(106)89(94)108)116-83(131)23-13-28-110-82(130)25-33-143-39-43-147-37-31-122-63-71(118-120-122)65-153-51-49-151-53-55-155-103(101(140)141)59-78(126)91(115-67(2)124)96(160-103)93(134)80(128)61-113-98(136)69-15-12-21-75(57-69)157-73-18-7-4-8-19-73/h3-8,11-12,14-21,56-57,62-63,76-80,90-93,95-96,125-128,133-134H,9-10,13,22-55,58-61,64-65H2,1-2H3,(H,109,129)(H,110,130)(H,111,137)(H,112,135)(H,113,136)(H,114,123)(H,115,124)(H,116,131)(H,138,139)(H,140,141)/t76-,77+,78+,79-,80-,90-,91-,92-,93-,95-,96-,102+,103+/m1/s1.

What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[2-[2-[3-[[(5R)-5-[4-[3-[2-[2-[4-[2-[2-[(2S,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]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]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

(2S,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[2-[2-[3-[[(5R)-5-[4-[3-[2-[2-[4-[2-[2-[(2S,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]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]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 2276.30 g/mol, XLogP of 0.82, 81 rotatable bonds, 16 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-2-[2-[2-[[1-[2-[2-[3-[[(5R)-5-[4-[3-[2-[2-[4-[2-[2-[(2S,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]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]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(3-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 175753608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).