N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide

C88H144N12O30 — CID 162090418

About N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide

N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide (PubChem CID 162090418) has the molecular formula C88H144N12O30 and a molecular weight of 1850.17 g/mol. Its IUPAC name is N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide
• PubChem CID: 162090418
• Molecular Formula: C88H144N12O30
• Molecular Weight: 1850.17 g/mol
• Exact Mass: 1849.01
• IUPAC Name: N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide
• SMILES: CC[C@H]1C[C@@H](C(=O)NCCNC(=O)c2cn(CCOCCOCCOCCn3cc(C(=O)NCCCC(=O)[C@@H]4C[C@H](CC)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC6CCCCC6)C(=O)N6CCC6)[C@H]5NC(C)=O)C4)nn3)nn2)C[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)N3CCC3)[C@H]2C)[C@@H]1OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C88H144N12O30/c1-7-54-40-56(42-61(77(54)129-87-74(111)72(109)68(105)49(4)121-87)126-86-67(92-51(6)103)79(71(108)66(47-102)128-86)124-64(84(117)98-28-17-29-98)39-53-20-13-10-14-21-53)60(104)22-15-23-89-81(114)58-44-99(95-93-58)30-32-118-34-36-120-37-35-119-33-31-100-45-59(94-96-100)82(115)91-25-24-90-80(113)57-41-55(8-2)78(130-88-75(112)73(110)69(106)50(5)122-88)62(43-57)125-85-48(3)76(70(107)65(46-101)127-85)123-63(83(116)97-26-16-27-97)38-52-18-11-9-12-19-52/h44-45,48-50,52-57,61-79,85-88,101-102,105-112H,7-43,46-47H2,1-6H3,(H,89,114)(H,90,113)(H,91,115)(H,92,103)/t48-,49+,50+,54+,55+,56-,57-,61-,62-,63+,64+,65-,66-,67-,68-,69-,70+,71+,72-,73-,74+,75+,76-,77-,78-,79-,85?,86-,87+,88?/m1/s1
• InChIKey: ZDNKOLKWPCDVGH-LPLOTOQHSA-N
• XLogP: -1.18
• TPSA: 557.80 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 36
• Rotatable Bonds: 46
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.17
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide?

The IUPAC name of N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide (CID 162090418) is N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide.

What is the SMILES notation for N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide?

The canonical SMILES for N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide is CC[C@H]1C[C@@H](C(=O)NCCNC(=O)c2cn(CCOCCOCCOCCn3cc(C(=O)NCCCC(=O)[C@@H]4C[C@H](CC)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC6CCCCC6)C(=O)N6CCC6)[C@H]5NC(C)=O)C4)nn3)nn2)C[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)N3CCC3)[C@H]2C)[C@@H]1OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide?

The InChIKey is ZDNKOLKWPCDVGH-LPLOTOQHSA-N. The full InChI is InChI=1S/C88H144N12O30/c1-7-54-40-56(42-61(77(54)129-87-74(111)72(109)68(105)49(4)121-87)126-86-67(92-51(6)103)79(71(108)66(47-102)128-86)124-64(84(117)98-28-17-29-98)39-53-20-13-10-14-21-53)60(104)22-15-23-89-81(114)58-44-99(95-93-58)30-32-118-34-36-120-37-35-119-33-31-100-45-59(94-96-100)82(115)91-25-24-90-80(113)57-41-55(8-2)78(130-88-75(112)73(110)69(106)50(5)122-88)62(43-57)125-85-48(3)76(70(107)65(46-101)127-85)123-63(83(116)97-26-16-27-97)38-52-18-11-9-12-19-52/h44-45,48-50,52-57,61-79,85-88,101-102,105-112H,7-43,46-47H2,1-6H3,(H,89,114)(H,90,113)(H,91,115)(H,92,103)/t48-,49+,50+,54+,55+,56-,57-,61-,62-,63+,64+,65-,66-,67-,68-,69-,70+,71+,72-,73-,74+,75+,76-,77-,78-,79-,85?,86-,87+,88?/m1/s1.

What are the key properties of N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide?

N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide has a molecular weight of 1850.17 g/mol, XLogP of -1.18, 46 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 162090418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).