N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide

C60H89N17O20 — CID 102368463

About N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide

N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide (PubChem CID 102368463) has the molecular formula C60H89N17O20 and a molecular weight of 1368.47 g/mol. Its IUPAC name is N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide.

Molecular Properties

• Compound Name: N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide
• PubChem CID: 102368463
• Molecular Formula: C60H89N17O20
• Molecular Weight: 1368.47 g/mol
• Exact Mass: 1367.65
• IUPAC Name: N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide
• SMILES: CC(=O)NCCN(CCNC(=O)CCC(=O)NCc1ccc(/N=N/c2ccc(C(=O)NCCN(CCNC(=O)CCC(=O)NCCN)C(=O)CCc3cn(CCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)cc2)cc1)C(=O)CCc1cn(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
• InChI: InChI=1S/C60H89N17O20/c1-37(80)62-20-24-74(50(85)16-10-42-33-76(72-70-42)28-30-94-59-56(91)54(89)52(87)44(35-78)96-59)25-21-65-48(83)14-15-49(84)67-32-38-2-6-40(7-3-38)68-69-41-8-4-39(5-9-41)58(93)66-23-27-75(26-22-64-47(82)13-12-46(81)63-19-18-61)51(86)17-11-43-34-77(73-71-43)29-31-95-60-57(92)55(90)53(88)45(36-79)97-60/h2-9,33-34,44-45,52-57,59-60,78-79,87-92H,10-32,35-36,61H2,1H3,(H,62,80)(H,63,81)(H,64,82)(H,65,83)(H,66,93)(H,67,84)/b69-68+/t44-,45-,52+,53+,54+,55+,56-,57-,59-,60-/m1/s1
• InChIKey: NYESRLZHRAOZGA-WVYOQLPMSA-N
• XLogP: -5.81
• TPSA: 526.14 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 41
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.47
LogP ≤ 5	-5.81
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide?

The IUPAC name of N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide (CID 102368463) is N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide.

What is the SMILES notation for N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide?

The canonical SMILES for N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide is CC(=O)NCCN(CCNC(=O)CCC(=O)NCc1ccc(/N=N/c2ccc(C(=O)NCCN(CCNC(=O)CCC(=O)NCCN)C(=O)CCc3cn(CCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)cc2)cc1)C(=O)CCc1cn(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1.

What is the InChIKey of N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide?

The InChIKey is NYESRLZHRAOZGA-WVYOQLPMSA-N. The full InChI is InChI=1S/C60H89N17O20/c1-37(80)62-20-24-74(50(85)16-10-42-33-76(72-70-42)28-30-94-59-56(91)54(89)52(87)44(35-78)96-59)25-21-65-48(83)14-15-49(84)67-32-38-2-6-40(7-3-38)68-69-41-8-4-39(5-9-41)58(93)66-23-27-75(26-22-64-47(82)13-12-46(81)63-19-18-61)51(86)17-11-43-34-77(73-71-43)29-31-95-60-57(92)55(90)53(88)45(36-79)97-60/h2-9,33-34,44-45,52-57,59-60,78-79,87-92H,10-32,35-36,61H2,1H3,(H,62,80)(H,63,81)(H,64,82)(H,65,83)(H,66,93)(H,67,84)/b69-68+/t44-,45-,52+,53+,54+,55+,56-,57-,59-,60-/m1/s1.

What are the key properties of N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide?

N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide has a molecular weight of 1368.47 g/mol, XLogP of -5.81, 41 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide is sourced from PubChem (CID 102368463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).