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

C88H144N10O35 — CID 167588510

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

(2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 167588510) has the molecular formula C88H144N10O35 and a molecular weight of 1902.15 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 167588510
• Molecular Formula: C88H144N10O35
• Molecular Weight: 1902.15 g/mol
• Exact Mass: 1900.98
• IUPAC Name: (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CCC1CC(C(=O)CCCNC(C)=O)C[C@@H](O[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]4CC(C(=O)CCCNC(C)=O)CC(CC)[C@H]4O[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)nn3)nn2)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C88H144N10O35/c1-7-53-35-55(59(103)21-15-23-89-49(5)101)37-61(79(53)132-87-77(113)75(111)71(107)47(3)124-87)128-85-69(81(73(109)65(43-99)130-85)126-63(83(115)116)33-51-17-11-9-12-18-51)91-67(105)41-97-39-57(93-95-97)45-122-31-29-120-27-25-119-26-28-121-30-32-123-46-58-40-98(96-94-58)42-68(106)92-70-82(127-64(84(117)118)34-52-19-13-10-14-20-52)74(110)66(44-100)131-86(70)129-62-38-56(60(104)22-16-24-90-50(6)102)36-54(8-2)80(62)133-88-78(114)76(112)72(108)48(4)125-88/h39-40,47-48,51-56,61-66,69-82,85-88,99-100,107-114H,7-38,41-46H2,1-6H3,(H,89,101)(H,90,102)(H,91,105)(H,92,106)(H,115,116)(H,117,118)/t47?,48?,53?,54?,55?,56?,61-,62-,63+,64+,65+,66+,69?,70?,71-,72-,73+,74+,75+,76+,77?,78?,79-,80-,81?,82?,85-,86-,87+,88+/m1/s1
• InChIKey: ICQMEVGQTRHXMC-ZMTXNZIYSA-N
• XLogP: -1.56
• TPSA: 627.31 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 39
• Rotatable Bonds: 54
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1902.15
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	39

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

The IUPAC name of (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 167588510) is (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

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

The canonical SMILES for (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CCC1CC(C(=O)CCCNC(C)=O)C[C@@H](O[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]4CC(C(=O)CCCNC(C)=O)CC(CC)[C@H]4O[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)nn3)nn2)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O.

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

The InChIKey is ICQMEVGQTRHXMC-ZMTXNZIYSA-N. The full InChI is InChI=1S/C88H144N10O35/c1-7-53-35-55(59(103)21-15-23-89-49(5)101)37-61(79(53)132-87-77(113)75(111)71(107)47(3)124-87)128-85-69(81(73(109)65(43-99)130-85)126-63(83(115)116)33-51-17-11-9-12-18-51)91-67(105)41-97-39-57(93-95-97)45-122-31-29-120-27-25-119-26-28-121-30-32-123-46-58-40-98(96-94-58)42-68(106)92-70-82(127-64(84(117)118)34-52-19-13-10-14-20-52)74(110)66(44-100)131-86(70)129-62-38-56(60(104)22-16-24-90-50(6)102)36-54(8-2)80(62)133-88-78(114)76(112)72(108)48(4)125-88/h39-40,47-48,51-56,61-66,69-82,85-88,99-100,107-114H,7-38,41-46H2,1-6H3,(H,89,101)(H,90,102)(H,91,105)(H,92,106)(H,115,116)(H,117,118)/t47?,48?,53?,54?,55?,56?,61-,62-,63+,64+,65+,66+,69?,70?,71-,72-,73+,74+,75+,76+,77?,78?,79-,80-,81?,82?,85-,86-,87+,88+/m1/s1.

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

(2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1902.15 g/mol, XLogP of -1.56, 54 rotatable bonds, 16 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 167588510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).