N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide

C38H67N11O15 — CID 123485069

About N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide

N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide (PubChem CID 123485069) has the molecular formula C38H67N11O15 and a molecular weight of 918.02 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide
• PubChem CID: 123485069
• Molecular Formula: C38H67N11O15
• Molecular Weight: 918.02 g/mol
• Exact Mass: 917.48
• IUPAC Name: N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide
• SMILES: CC(=O)NC1C(OCCOCCn2cc(CN(CCCCCC(=O)NCCN)Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)nn2)OC(CO)C(O)C1O
• InChI: InChI=1S/C38H67N11O15/c1-24(52)41-31-35(57)33(55)28(22-50)63-37(31)61-16-14-59-12-10-48-20-26(43-45-48)18-47(9-5-3-4-6-30(54)40-8-7-39)19-27-21-49(46-44-27)11-13-60-15-17-62-38-32(42-25(2)53)36(58)34(56)29(23-51)64-38/h20-21,28-29,31-38,50-51,55-58H,3-19,22-23,39H2,1-2H3,(H,40,54)(H,41,52)(H,42,53)
• InChIKey: GZPSLKAJQGGGGD-UHFFFAOYSA-N
• XLogP: -5.54
• TPSA: 354.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.02
LogP ≤ 5	-5.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide?

The IUPAC name of N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide (CID 123485069) is N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide.

What is the SMILES notation for N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide?

The canonical SMILES for N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide is CC(=O)NC1C(OCCOCCn2cc(CN(CCCCCC(=O)NCCN)Cc3cn(CCOCCOC4OC(CO)C(O)C(O)C4NC(C)=O)nn3)nn2)OC(CO)C(O)C1O.

What is the InChIKey of N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide?

The InChIKey is GZPSLKAJQGGGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H67N11O15/c1-24(52)41-31-35(57)33(55)28(22-50)63-37(31)61-16-14-59-12-10-48-20-26(43-45-48)18-47(9-5-3-4-6-30(54)40-8-7-39)19-27-21-49(46-44-27)11-13-60-15-17-62-38-32(42-25(2)53)36(58)34(56)29(23-51)64-38/h20-21,28-29,31-38,50-51,55-58H,3-19,22-23,39H2,1-2H3,(H,40,54)(H,41,52)(H,42,53).

What are the key properties of N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide?

N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide has a molecular weight of 918.02 g/mol, XLogP of -5.54, 30 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide is sourced from PubChem (CID 123485069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).