(2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid

C99H144N14O38 — CID 164574890

About (2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid

(2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid (PubChem CID 164574890) has the molecular formula C99H144N14O38 and a molecular weight of 2138.30 g/mol. Its IUPAC name is (2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
• PubChem CID: 164574890
• Molecular Formula: C99H144N14O38
• Molecular Weight: 2138.30 g/mol
• Exact Mass: 2136.98
• IUPAC Name: (2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
• SMILES: O=C(O)CCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCn1cc(COCCOCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(-c4ccccc4)cc3)O2)nn1)NC(=O)CCCNC(=O)CCOCCOCCn1cc(COCCOCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(-c4ccccc4)cc3)O2)nn1
• InChI: InChI=1S/C99H144N14O38/c114-64-86(125)106-89-77(116)58-98(96(132)133,150-93(89)91(129)79(118)60-103-84(123)56-68-16-20-72(21-17-68)70-10-3-1-4-11-70)148-54-52-144-48-50-146-66-74-62-112(110-108-74)30-36-140-42-38-136-32-24-81(120)100-27-8-7-14-76(95(131)102-29-35-139-41-45-143-47-46-142-44-40-138-34-26-88(127)128)105-83(122)15-9-28-101-82(121)25-33-137-39-43-141-37-31-113-63-75(109-111-113)67-147-51-49-145-53-55-149-99(97(134)135)59-78(117)90(107-87(126)65-115)94(151-99)92(130)80(119)61-104-85(124)57-69-18-22-73(23-19-69)71-12-5-2-6-13-71/h1-6,10-13,16-23,62-63,76-80,89-94,114-119,129-130H,7-9,14-15,24-61,64-67H2,(H,100,120)(H,101,121)(H,102,131)(H,103,123)(H,104,124)(H,105,122)(H,106,125)(H,107,126)(H,127,128)(H,132,133)(H,134,135)/t76-,77-,78-,79+,80+,89+,90+,91+,92+,93+,94+,98+,99+/m0/s1
• InChIKey: XUHDXIJIBDDHKB-WUWAOOCCSA-N
• XLogP: -3.85
• TPSA: 715.64 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 41
• Rotatable Bonds: 82
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2138.30
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid (CID 164574890) is (2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid is O=C(O)CCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCn1cc(COCCOCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(-c4ccccc4)cc3)O2)nn1)NC(=O)CCCNC(=O)CCOCCOCCn1cc(COCCOCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(-c4ccccc4)cc3)O2)nn1.

What is the InChIKey of (2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The InChIKey is XUHDXIJIBDDHKB-WUWAOOCCSA-N. The full InChI is InChI=1S/C99H144N14O38/c114-64-86(125)106-89-77(116)58-98(96(132)133,150-93(89)91(129)79(118)60-103-84(123)56-68-16-20-72(21-17-68)70-10-3-1-4-11-70)148-54-52-144-48-50-146-66-74-62-112(110-108-74)30-36-140-42-38-136-32-24-81(120)100-27-8-7-14-76(95(131)102-29-35-139-41-45-143-47-46-142-44-40-138-34-26-88(127)128)105-83(122)15-9-28-101-82(121)25-33-137-39-43-141-37-31-113-63-75(109-111-113)67-147-51-49-145-53-55-149-99(97(134)135)59-78(117)90(107-87(126)65-115)94(151-99)92(130)80(119)61-104-85(124)57-69-18-22-73(23-19-69)71-12-5-2-6-13-71/h1-6,10-13,16-23,62-63,76-80,89-94,114-119,129-130H,7-9,14-15,24-61,64-67H2,(H,100,120)(H,101,121)(H,102,131)(H,103,123)(H,104,124)(H,105,122)(H,106,125)(H,107,126)(H,127,128)(H,132,133)(H,134,135)/t76-,77-,78-,79+,80+,89+,90+,91+,92+,93+,94+,98+,99+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid has a molecular weight of 2138.30 g/mol, XLogP of -3.85, 82 rotatable bonds, 19 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid is sourced from PubChem (CID 164574890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).