(2R,4S,5R,6R)-2-[2-[2-[[1-[(5S)-6-[[(1S)-1-carboxy-5-[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]pentyl]amino]-5-[4-[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]butanoylamino]-6-oxohexyl]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

C112H147N17O40 — CID 169223367

About (2R,4S,5R,6R)-2-[2-[2-[[1-[(5S)-6-[[(1S)-1-carboxy-5-[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]pentyl]amino]-5-[4-[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]butanoylamino]-6-oxohexyl]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-[(5S)-6-[[(1S)-1-carboxy-5-[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]pentyl]amino]-5-[4-[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]butanoylamino]-6-oxohexyl]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 169223367) has the molecular formula C112H147N17O40 and a molecular weight of 2371.49 g/mol. Its IUPAC name is (2R,4S,5R,6R)-2-[2-[2-[[1-[(5S)-6-[[(1S)-1-carboxy-5-[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]pentyl]amino]-5-[4-[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]butanoylamino]-6-oxohexyl]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-[(5S)-6-[[(1S)-1-carboxy-5-[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]pentyl]amino]-5-[4-[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]butanoylamino]-6-oxohexyl]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: 169223367
• Molecular Formula: C112H147N17O40
• Molecular Weight: 2371.49 g/mol
• Exact Mass: 2370.00
• IUPAC Name: (2R,4S,5R,6R)-2-[2-[2-[[1-[(5S)-6-[[(1S)-1-carboxy-5-[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]pentyl]amino]-5-[4-[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]butanoylamino]-6-oxohexyl]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(Cc1ccc(-c2ccccc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCCOCCOCc2cn(CCCC[C@H](NC(=O)[C@H](CCCCn3cc(COCCOCCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc5ccc(-c6ccccc6)cc5)O4)nn3)NC(=O)CCCn3cc(COCCOCCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc5ccc(-c6ccccc6)cc5)O4)nn3)C(=O)O)nn2)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO
• InChI: InChI=1S/C112H147N17O40/c130-63-93(143)118-96-83(133)54-110(107(152)153,167-102(96)99(146)86(136)57-113-90(140)51-69-24-30-75(31-25-69)72-15-4-1-5-16-72)164-48-45-158-39-42-161-66-78-60-127(124-121-78)36-12-10-21-81(116-89(139)23-14-38-129-62-80(123-126-129)68-163-44-41-160-47-50-166-112(109(156)157)56-85(135)98(120-95(145)65-132)104(169-112)101(148)88(138)59-115-92(142)53-71-28-34-77(35-29-71)74-19-8-3-9-20-74)105(149)117-82(106(150)151)22-11-13-37-128-61-79(122-125-128)67-162-43-40-159-46-49-165-111(108(154)155)55-84(134)97(119-94(144)64-131)103(168-111)100(147)87(137)58-114-91(141)52-70-26-32-76(33-27-70)73-17-6-2-7-18-73/h1-9,15-20,24-35,60-62,81-88,96-104,130-138,146-148H,10-14,21-23,36-59,63-68H2,(H,113,140)(H,114,141)(H,115,142)(H,116,139)(H,117,149)(H,118,143)(H,119,144)(H,120,145)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/t81-,82-,83-,84-,85-,86+,87+,88+,96+,97+,98+,99+,100+,101+,102+,103+,104+,110+,111+,112+/m0/s1
• InChIKey: WOWCDJKFMOKOMM-NJHLUMJZSA-N
• XLogP: -3.85
• TPSA: 827.65 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 45
• Rotatable Bonds: 75
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2371.49
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	45

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-[(5S)-6-[[(1S)-1-carboxy-5-[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]pentyl]amino]-5-[4-[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]butanoylamino]-6-oxohexyl]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-[(5S)-6-[[(1S)-1-carboxy-5-[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]pentyl]amino]-5-[4-[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]butanoylamino]-6-oxohexyl]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 169223367) is (2R,4S,5R,6R)-2-[2-[2-[[1-[(5S)-6-[[(1S)-1-carboxy-5-[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]pentyl]amino]-5-[4-[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]butanoylamino]-6-oxohexyl]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-[(5S)-6-[[(1S)-1-carboxy-5-[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]pentyl]amino]-5-[4-[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]butanoylamino]-6-oxohexyl]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-[(5S)-6-[[(1S)-1-carboxy-5-[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]pentyl]amino]-5-[4-[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]butanoylamino]-6-oxohexyl]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(Cc1ccc(-c2ccccc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCCOCCOCc2cn(CCCC[C@H](NC(=O)[C@H](CCCCn3cc(COCCOCCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc5ccc(-c6ccccc6)cc5)O4)nn3)NC(=O)CCCn3cc(COCCOCCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc5ccc(-c6ccccc6)cc5)O4)nn3)C(=O)O)nn2)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO.

What is the InChIKey of (2R,4S,5R,6R)-2-[2-[2-[[1-[(5S)-6-[[(1S)-1-carboxy-5-[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]pentyl]amino]-5-[4-[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]butanoylamino]-6-oxohexyl]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 WOWCDJKFMOKOMM-NJHLUMJZSA-N. The full InChI is InChI=1S/C112H147N17O40/c130-63-93(143)118-96-83(133)54-110(107(152)153,167-102(96)99(146)86(136)57-113-90(140)51-69-24-30-75(31-25-69)72-15-4-1-5-16-72)164-48-45-158-39-42-161-66-78-60-127(124-121-78)36-12-10-21-81(116-89(139)23-14-38-129-62-80(123-126-129)68-163-44-41-160-47-50-166-112(109(156)157)56-85(135)98(120-95(145)65-132)104(169-112)101(148)88(138)59-115-92(142)53-71-28-34-77(35-29-71)74-19-8-3-9-20-74)105(149)117-82(106(150)151)22-11-13-37-128-61-79(122-125-128)67-162-43-40-159-46-49-165-111(108(154)155)55-84(134)97(119-94(144)64-131)103(168-111)100(147)87(137)58-114-91(141)52-70-26-32-76(33-27-70)73-17-6-2-7-18-73/h1-9,15-20,24-35,60-62,81-88,96-104,130-138,146-148H,10-14,21-23,36-59,63-68H2,(H,113,140)(H,114,141)(H,115,142)(H,116,139)(H,117,149)(H,118,143)(H,119,144)(H,120,145)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/t81-,82-,83-,84-,85-,86+,87+,88+,96+,97+,98+,99+,100+,101+,102+,103+,104+,110+,111+,112+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-2-[2-[2-[[1-[(5S)-6-[[(1S)-1-carboxy-5-[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]pentyl]amino]-5-[4-[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]butanoylamino]-6-oxohexyl]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-[(5S)-6-[[(1S)-1-carboxy-5-[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]pentyl]amino]-5-[4-[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]butanoylamino]-6-oxohexyl]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 2371.49 g/mol, XLogP of -3.85, 75 rotatable bonds, 24 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-2-[2-[2-[[1-[(5S)-6-[[(1S)-1-carboxy-5-[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]pentyl]amino]-5-[4-[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]butanoylamino]-6-oxohexyl]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 169223367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).