(2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid

C65H108N18O30 — CID 130192866

About (2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid

(2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid (PubChem CID 130192866) has the molecular formula C65H108N18O30 and a molecular weight of 1621.67 g/mol. Its IUPAC name is (2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid
• PubChem CID: 130192866
• Molecular Formula: C65H108N18O30
• Molecular Weight: 1621.67 g/mol
• Exact Mass: 1620.75
• IUPAC Name: (2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid
• SMILES: CC(=O)NC1C(OCCOCCn2cc(CN(CCCC[C@@H](C(=O)O)N(Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)Cc3cn(CCOCCOC4OC(CO)C(O)N(C(C)=O)C4O)nn3)Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)nn2)OC(CO)C(O)C1O
• InChI: InChI=1S/C65H108N18O30/c1-37(88)66-50-56(95)53(92)46(33-84)110-62(50)106-21-17-102-13-9-79-29-41(69-73-79)25-77(26-42-30-80(74-70-42)10-14-103-18-22-107-63-51(67-38(2)89)57(96)54(93)47(34-85)111-63)8-6-5-7-45(61(100)101)78(28-44-32-82(76-72-44)12-16-105-20-24-109-65-60(99)83(40(4)91)59(98)49(36-87)113-65)27-43-31-81(75-71-43)11-15-104-19-23-108-64-52(68-39(3)90)58(97)55(94)48(35-86)112-64/h29-32,45-60,62-65,84-87,92-99H,5-28,33-36H2,1-4H3,(H,66,88)(H,67,89)(H,68,90)(H,100,101)/t45-,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,62?,63?,64?,65?/m0/s1
• InChIKey: AFALZJFQHXKIII-FCOBGEAYSA-N
• XLogP: -10.45
• TPSA: 627.75 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 43
• Rotatable Bonds: 50
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.67
LogP ≤ 5	-10.45
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid (CID 130192866) is (2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid is CC(=O)NC1C(OCCOCCn2cc(CN(CCCC[C@@H](C(=O)O)N(Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)Cc3cn(CCOCCOC4OC(CO)C(O)N(C(C)=O)C4O)nn3)Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)nn2)OC(CO)C(O)C1O.

What is the InChIKey of (2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid?

The InChIKey is AFALZJFQHXKIII-FCOBGEAYSA-N. The full InChI is InChI=1S/C65H108N18O30/c1-37(88)66-50-56(95)53(92)46(33-84)110-62(50)106-21-17-102-13-9-79-29-41(69-73-79)25-77(26-42-30-80(74-70-42)10-14-103-18-22-107-63-51(67-38(2)89)57(96)54(93)47(34-85)111-63)8-6-5-7-45(61(100)101)78(28-44-32-82(76-72-44)12-16-105-20-24-109-65-60(99)83(40(4)91)59(98)49(36-87)113-65)27-43-31-81(75-71-43)11-15-104-19-23-108-64-52(68-39(3)90)58(97)55(94)48(35-86)112-64/h29-32,45-60,62-65,84-87,92-99H,5-28,33-36H2,1-4H3,(H,66,88)(H,67,89)(H,68,90)(H,100,101)/t45-,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,62?,63?,64?,65?/m0/s1.

What are the key properties of (2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid?

(2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid has a molecular weight of 1621.67 g/mol, XLogP of -10.45, 50 rotatable bonds, 16 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid is sourced from PubChem (CID 130192866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).