(2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C82H124N14O37 — CID 164928961

About (2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 164928961) has the molecular formula C82H124N14O37 and a molecular weight of 1897.96 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 164928961
• Molecular Formula: C82H124N14O37
• Molecular Weight: 1897.96 g/mol
• Exact Mass: 1896.83
• IUPAC Name: (2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CC1O[C@@H](O[C@@H]2C(NC(=O)c3cc(=O)[nH]c(=O)[nH]3)CCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(=O)Cn2cc(COCCOCCOCCOCCOCc3cn(CC(=O)NC4C(O[C@@H](CC5CCCCC5)C(=O)O)[C@@H](O)[C@H](CO)O[C@H]4O[C@@H]4CCCC(NC(=O)c5cc(=O)[nH]c(=O)[nH]5)[C@H]4O[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)nn3)nn2)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C82H124N14O37/c1-39-61(103)65(107)67(109)79(124-39)132-69-45(83-73(111)47-29-55(99)89-81(117)85-47)15-9-17-49(69)128-77-59(71(63(105)53(35-97)130-77)126-51(75(113)114)27-41-11-5-3-6-12-41)87-57(101)33-95-31-43(91-93-95)37-122-25-23-120-21-19-119-20-22-121-24-26-123-38-44-32-96(94-92-44)34-58(102)88-60-72(127-52(76(115)116)28-42-13-7-4-8-14-42)64(106)54(36-98)131-78(60)129-50-18-10-16-46(84-74(112)48-30-56(100)90-82(118)86-48)70(50)133-80-68(110)66(108)62(104)40(2)125-80/h29-32,39-42,45-46,49-54,59-72,77-80,97-98,103-110H,3-28,33-38H2,1-2H3,(H,83,111)(H,84,112)(H,87,101)(H,88,102)(H,113,114)(H,115,116)(H2,85,89,99,117)(H2,86,90,100,118)/t39?,40?,45?,46?,49-,50-,51+,52+,53+,54+,59?,60?,61-,62-,63+,64+,65+,66+,67?,68?,69-,70-,71?,72?,77-,78-,79+,80+/m1/s1
• InChIKey: NKZLEYUMVWGVNU-QIMYSCBCSA-N
• XLogP: -6.69
• TPSA: 724.61 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 41
• Rotatable Bonds: 46
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.96
LogP ≤ 5	-6.69
H-Bond Donors ≤ 5	20
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 (2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 164928961) is (2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CC1O[C@@H](O[C@@H]2C(NC(=O)c3cc(=O)[nH]c(=O)[nH]3)CCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(=O)Cn2cc(COCCOCCOCCOCCOCc3cn(CC(=O)NC4C(O[C@@H](CC5CCCCC5)C(=O)O)[C@@H](O)[C@H](CO)O[C@H]4O[C@@H]4CCCC(NC(=O)c5cc(=O)[nH]c(=O)[nH]5)[C@H]4O[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)nn3)nn2)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is NKZLEYUMVWGVNU-QIMYSCBCSA-N. The full InChI is InChI=1S/C82H124N14O37/c1-39-61(103)65(107)67(109)79(124-39)132-69-45(83-73(111)47-29-55(99)89-81(117)85-47)15-9-17-49(69)128-77-59(71(63(105)53(35-97)130-77)126-51(75(113)114)27-41-11-5-3-6-12-41)87-57(101)33-95-31-43(91-93-95)37-122-25-23-120-21-19-119-20-22-121-24-26-123-38-44-32-96(94-92-44)34-58(102)88-60-72(127-52(76(115)116)28-42-13-7-4-8-14-42)64(106)54(36-98)131-78(60)129-50-18-10-16-46(84-74(112)48-30-56(100)90-82(118)86-48)70(50)133-80-68(110)66(108)62(104)40(2)125-80/h29-32,39-42,45-46,49-54,59-72,77-80,97-98,103-110H,3-28,33-38H2,1-2H3,(H,83,111)(H,84,112)(H,87,101)(H,88,102)(H,113,114)(H,115,116)(H2,85,89,99,117)(H2,86,90,100,118)/t39?,40?,45?,46?,49-,50-,51+,52+,53+,54+,59?,60?,61-,62-,63+,64+,65+,66+,67?,68?,69-,70-,71?,72?,77-,78-,79+,80+/m1/s1.

What are the key properties of (2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1897.96 g/mol, XLogP of -6.69, 46 rotatable bonds, 20 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 164928961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).