1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide

C75H93N15O21 — CID 53382017

About 1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide (PubChem CID 53382017) has the molecular formula C75H93N15O21 and a molecular weight of 1540.65 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide
• PubChem CID: 53382017
• Molecular Formula: C75H93N15O21
• Molecular Weight: 1540.65 g/mol
• Exact Mass: 1539.67
• IUPAC Name: 1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide
• SMILES: O=C(/C=C(\C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1)NCc1cn(CCCNC(=O)c2cc(C(=O)NCCCn3cc(CNC(=O)/C=C(\C[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c4ccccc4)nn3)cc(C(=O)NCCCn3cc(CNC(=O)/C=C(\C[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c4ccccc4)nn3)c2)nn1
• InChI: InChI=1S/C75H93N15O21/c91-40-58-67(100)70(103)64(97)55(109-58)28-46(43-13-4-1-5-14-43)31-61(94)79-34-52-37-88(85-82-52)22-10-19-76-73(106)49-25-50(74(107)77-20-11-23-89-38-53(83-86-89)35-80-62(95)32-47(44-15-6-2-7-16-44)29-56-65(98)71(104)68(101)59(41-92)110-56)27-51(26-49)75(108)78-21-12-24-90-39-54(84-87-90)36-81-63(96)33-48(45-17-8-3-9-18-45)30-57-66(99)72(105)69(102)60(42-93)111-57/h1-9,13-18,25-27,31-33,37-39,55-60,64-72,91-93,97-105H,10-12,19-24,28-30,34-36,40-42H2,(H,76,106)(H,77,107)(H,78,108)(H,79,94)(H,80,95)(H,81,96)/b46-31+,47-32+,48-33+/t55-,56-,57-,58+,59+,60+,64-,65-,66-,67-,68-,69-,70+,71+,72+/m0/s1
• InChIKey: PKVHYXWLHHNNKM-FSDVRYOPSA-N
• XLogP: -3.28
• TPSA: 537.18 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.65
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide?

The IUPAC name of 1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide (CID 53382017) is 1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide.

What is the SMILES notation for 1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide?

The canonical SMILES for 1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide is O=C(/C=C(\C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1)NCc1cn(CCCNC(=O)c2cc(C(=O)NCCCn3cc(CNC(=O)/C=C(\C[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c4ccccc4)nn3)cc(C(=O)NCCCn3cc(CNC(=O)/C=C(\C[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c4ccccc4)nn3)c2)nn1.

What is the InChIKey of 1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide?

The InChIKey is PKVHYXWLHHNNKM-FSDVRYOPSA-N. The full InChI is InChI=1S/C75H93N15O21/c91-40-58-67(100)70(103)64(97)55(109-58)28-46(43-13-4-1-5-14-43)31-61(94)79-34-52-37-88(85-82-52)22-10-19-76-73(106)49-25-50(74(107)77-20-11-23-89-38-53(83-86-89)35-80-62(95)32-47(44-15-6-2-7-16-44)29-56-65(98)71(104)68(101)59(41-92)110-56)27-51(26-49)75(108)78-21-12-24-90-39-54(84-87-90)36-81-63(96)33-48(45-17-8-3-9-18-45)30-57-66(99)72(105)69(102)60(42-93)111-57/h1-9,13-18,25-27,31-33,37-39,55-60,64-72,91-93,97-105H,10-12,19-24,28-30,34-36,40-42H2,(H,76,106)(H,77,107)(H,78,108)(H,79,94)(H,80,95)(H,81,96)/b46-31+,47-32+,48-33+/t55-,56-,57-,58+,59+,60+,64-,65-,66-,67-,68-,69-,70+,71+,72+/m0/s1.

What are the key properties of 1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide?

1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide has a molecular weight of 1540.65 g/mol, XLogP of -3.28, 36 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 53382017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).