N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]acetamide

C86H142N12O28 — CID 167635405

About N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]acetamide

N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]acetamide (PubChem CID 167635405) has the molecular formula C86H142N12O28 and a molecular weight of 1792.14 g/mol. Its IUPAC name is N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]acetamide
• PubChem CID: 167635405
• Molecular Formula: C86H142N12O28
• Molecular Weight: 1792.14 g/mol
• Exact Mass: 1791.01
• IUPAC Name: N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]acetamide
• SMILES: CCC1CC(C(=O)CCCN)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)N3CCC3)C2NC(=O)Cn2cc(COCCOCc3cn(CC(=O)NC4C(O[C@@H](CC5CCCCC5)C(=O)N5CCC5)[C@@H](O)[C@H](CO)O[C@H]4O[C@@H]4CC(C(=O)CCCN)CC(CC)[C@H]4OC[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)nn3)nn2)[C@@H]1OC[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C86H142N12O28/c1-5-51-33-53(57(101)21-13-23-87)35-59(79(51)117-45-65-73(107)77(111)71(105)47(3)119-65)123-85-69(81(75(109)63(41-99)125-85)121-61(83(113)95-25-15-26-95)31-49-17-9-7-10-18-49)89-67(103)39-97-37-55(91-93-97)43-115-29-30-116-44-56-38-98(94-92-56)40-68(104)90-70-82(122-62(84(114)96-27-16-28-96)32-50-19-11-8-12-20-50)76(110)64(42-100)126-86(70)124-60-36-54(58(102)22-14-24-88)34-52(6-2)80(60)118-46-66-74(108)78(112)72(106)48(4)120-66/h37-38,47-54,59-66,69-82,85-86,99-100,105-112H,5-36,39-46,87-88H2,1-4H3,(H,89,103)(H,90,104)/t47?,48?,51?,52?,53?,54?,59-,60-,61+,62+,63+,64+,65+,66+,69?,70?,71-,72-,73?,74?,75+,76+,77+,78+,79-,80-,81?,82?,85-,86-/m1/s1
• InChIKey: OKEFNJMOXRGGHJ-QYYCDPAASA-N
• XLogP: -1.59
• TPSA: 559.48 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 36
• Rotatable Bonds: 45
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.14
LogP ≤ 5	-1.59
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-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]acetamide?

The IUPAC name of N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]acetamide (CID 167635405) is N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]acetamide.

What is the SMILES notation for N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]acetamide?

The canonical SMILES for N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]acetamide is CCC1CC(C(=O)CCCN)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)N3CCC3)C2NC(=O)Cn2cc(COCCOCc3cn(CC(=O)NC4C(O[C@@H](CC5CCCCC5)C(=O)N5CCC5)[C@@H](O)[C@H](CO)O[C@H]4O[C@@H]4CC(C(=O)CCCN)CC(CC)[C@H]4OC[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)nn3)nn2)[C@@H]1OC[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]acetamide?

The InChIKey is OKEFNJMOXRGGHJ-QYYCDPAASA-N. The full InChI is InChI=1S/C86H142N12O28/c1-5-51-33-53(57(101)21-13-23-87)35-59(79(51)117-45-65-73(107)77(111)71(105)47(3)119-65)123-85-69(81(75(109)63(41-99)125-85)121-61(83(113)95-25-15-26-95)31-49-17-9-7-10-18-49)89-67(103)39-97-37-55(91-93-97)43-115-29-30-116-44-56-38-98(94-92-56)40-68(104)90-70-82(122-62(84(114)96-27-16-28-96)32-50-19-11-8-12-20-50)76(110)64(42-100)126-86(70)124-60-36-54(58(102)22-14-24-88)34-52(6-2)80(60)118-46-66-74(108)78(112)72(106)48(4)120-66/h37-38,47-54,59-66,69-82,85-86,99-100,105-112H,5-36,39-46,87-88H2,1-4H3,(H,89,103)(H,90,104)/t47?,48?,51?,52?,53?,54?,59-,60-,61+,62+,63+,64+,65+,66+,69?,70?,71-,72-,73?,74?,75+,76+,77+,78+,79-,80-,81?,82?,85-,86-/m1/s1.

What are the key properties of N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]acetamide?

N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]acetamide has a molecular weight of 1792.14 g/mol, XLogP of -1.59, 45 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]acetamide is sourced from PubChem (CID 167635405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).