N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C57H95N17O23 — CID 146384387

About N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 146384387) has the molecular formula C57H95N17O23 and a molecular weight of 1386.48 g/mol. Its IUPAC name is N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 146384387
• Molecular Formula: C57H95N17O23
• Molecular Weight: 1386.48 g/mol
• Exact Mass: 1385.68
• IUPAC Name: N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)NC1C(OCCOCCn2cc(CN(CCCC[C@H](C(C)=O)N(Cc3cn(CCO)nn3)Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)nn2)OC(CO)C(O)C1O
• InChI: InChI=1S/C57H95N17O23/c1-34(79)42(70(25-40-29-71(9-13-75)65-63-40)26-41-30-74(68-64-41)12-16-91-19-22-94-57-48(60-37(4)82)54(88)51(85)45(33-78)97-57)7-5-6-8-69(23-38-27-72(66-61-38)10-14-89-17-20-92-55-46(58-35(2)80)52(86)49(83)43(31-76)95-55)24-39-28-73(67-62-39)11-15-90-18-21-93-56-47(59-36(3)81)53(87)50(84)44(32-77)96-56/h27-30,42-57,75-78,83-88H,5-26,31-33H2,1-4H3,(H,58,80)(H,59,81)(H,60,82)/t42-,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?/m1/s1
• InChIKey: AUQXXQWJIIQOEV-JKRPBMDDSA-N
• XLogP: -8.19
• TPSA: 519.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 37
• Rotatable Bonds: 44
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.48
LogP ≤ 5	-8.19
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 146384387) is N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)NC1C(OCCOCCn2cc(CN(CCCC[C@H](C(C)=O)N(Cc3cn(CCO)nn3)Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)nn2)OC(CO)C(O)C1O.

What is the InChIKey of N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is AUQXXQWJIIQOEV-JKRPBMDDSA-N. The full InChI is InChI=1S/C57H95N17O23/c1-34(79)42(70(25-40-29-71(9-13-75)65-63-40)26-41-30-74(68-64-41)12-16-91-19-22-94-57-48(60-37(4)82)54(88)51(85)45(33-78)97-57)7-5-6-8-69(23-38-27-72(66-61-38)10-14-89-17-20-92-55-46(58-35(2)80)52(86)49(83)43(31-76)95-55)24-39-28-73(67-62-39)11-15-90-18-21-93-56-47(59-36(3)81)53(87)50(84)44(32-77)96-56/h27-30,42-57,75-78,83-88H,5-26,31-33H2,1-4H3,(H,58,80)(H,59,81)(H,60,82)/t42-,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?/m1/s1.

What are the key properties of N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1386.48 g/mol, XLogP of -8.19, 44 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 146384387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).