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

C75H93N15O18 — CID 53382018

IUPAC1-N,3-N,5-N-tris[3-[4-[[[(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide
SMILESO=C(/C=C(\C[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)c1ccccc1)NCc1cn(CCCNC(=O)c2cc(C(=O)NCCCn3cc(CNC(=O)/C=C(\C[C@H]4C[C@@H](O)[C@@H](O)[C@@H](CO)O4)c4ccccc4)nn3)cc(C(=O)NCCCn3cc(CNC(=O)/C=C(\C[C@H]4C[C@@H](O)[C@@H](O)[C@@H](CO)O4)c4ccccc4)nn3)c2)nn1
InChIInChI=1S/C75H93N15O18/c91-43-64-70(100)61(94)34-58(106-64)28-49(46-13-4-1-5-14-46)31-67(97)79-37-55-40-88(85-82-55)22-10-19-76-73(103)52-25-53(74(104)77-20-11-23-89-41-56(83-86-89)38-80-68(98)32-50(47-15-6-2-7-16-47)29-59-35-62(95)71(101)65(44-92)107-59)27-54(26-52)75(105)78-21-12-24-90-42-57(84-87-90)39-81-69(99)33-51(48-17-8-3-9-18-48)30-60-36-63(96)72(102)66(45-93)108-60/h1-9,13-18,25-27,31-33,40-42,58-66,70-72,91-96,100-102H,10-12,19-24,28-30,34-39,43-45H2,(H,76,103)(H,77,104)(H,78,105)(H,79,97)(H,80,98)(H,81,99)/b49-31+,50-32+,51-33+/t58-,59-,60-,61+,62+,63+,64+,65+,66+,70+,71+,72+/m0/s1
InChIKeyKILFMLAWNZSQCM-UAKJJYNTSA-N
MW1492.66 g/mol
LogP-0.19
Rot. Bonds36

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

1-N,3-N,5-N-tris[3-[4-[[[(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide (PubChem CID 53382018) has the molecular formula C75H93N15O18 and a molecular weight of 1492.66 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[3-[4-[[[(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[3-[4-[[[(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide
PubChem CID53382018
Molecular FormulaC75H93N15O18
Molecular Weight1492.66 g/mol
Exact Mass1491.68
IUPAC Name1-N,3-N,5-N-tris[3-[4-[[[(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide
SMILESO=C(/C=C(\C[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)c1ccccc1)NCc1cn(CCCNC(=O)c2cc(C(=O)NCCCn3cc(CNC(=O)/C=C(\C[C@H]4C[C@@H](O)[C@@H](O)[C@@H](CO)O4)c4ccccc4)nn3)cc(C(=O)NCCCn3cc(CNC(=O)/C=C(\C[C@H]4C[C@@H](O)[C@@H](O)[C@@H](CO)O4)c4ccccc4)nn3)c2)nn1
InChIInChI=1S/C75H93N15O18/c91-43-64-70(100)61(94)34-58(106-64)28-49(46-13-4-1-5-14-46)31-67(97)79-37-55-40-88(85-82-55)22-10-19-76-73(103)52-25-53(74(104)77-20-11-23-89-41-56(83-86-89)38-80-68(98)32-50(47-15-6-2-7-16-47)29-59-35-62(95)71(101)65(44-92)107-59)27-54(26-52)75(105)78-21-12-24-90-42-57(84-87-90)39-81-69(99)33-51(48-17-8-3-9-18-48)30-60-36-63(96)72(102)66(45-93)108-60/h1-9,13-18,25-27,31-33,40-42,58-66,70-72,91-96,100-102H,10-12,19-24,28-30,34-39,43-45H2,(H,76,103)(H,77,104)(H,78,105)(H,79,97)(H,80,98)(H,81,99)/b49-31+,50-32+,51-33+/t58-,59-,60-,61+,62+,63+,64+,65+,66+,70+,71+,72+/m0/s1
InChIKeyKILFMLAWNZSQCM-UAKJJYNTSA-N
XLogP-0.19
TPSA476.49 Ų
H-Bond Donors15
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001492.66
LogP ≤ 5-0.19
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 1-N,3-N,5-N-tris[3-[4-[[[(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[3-[4-[[[(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-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)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide (CID 53382018) is 1-N,3-N,5-N-tris[3-[4-[[[(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-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)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-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)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide is O=C(/C=C(\C[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)c1ccccc1)NCc1cn(CCCNC(=O)c2cc(C(=O)NCCCn3cc(CNC(=O)/C=C(\C[C@H]4C[C@@H](O)[C@@H](O)[C@@H](CO)O4)c4ccccc4)nn3)cc(C(=O)NCCCn3cc(CNC(=O)/C=C(\C[C@H]4C[C@@H](O)[C@@H](O)[C@@H](CO)O4)c4ccccc4)nn3)c2)nn1.
What is the InChIKey of 1-N,3-N,5-N-tris[3-[4-[[[(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide?
The InChIKey is KILFMLAWNZSQCM-UAKJJYNTSA-N. The full InChI is InChI=1S/C75H93N15O18/c91-43-64-70(100)61(94)34-58(106-64)28-49(46-13-4-1-5-14-46)31-67(97)79-37-55-40-88(85-82-55)22-10-19-76-73(103)52-25-53(74(104)77-20-11-23-89-41-56(83-86-89)38-80-68(98)32-50(47-15-6-2-7-16-47)29-59-35-62(95)71(101)65(44-92)107-59)27-54(26-52)75(105)78-21-12-24-90-42-57(84-87-90)39-81-69(99)33-51(48-17-8-3-9-18-48)30-60-36-63(96)72(102)66(45-93)108-60/h1-9,13-18,25-27,31-33,40-42,58-66,70-72,91-96,100-102H,10-12,19-24,28-30,34-39,43-45H2,(H,76,103)(H,77,104)(H,78,105)(H,79,97)(H,80,98)(H,81,99)/b49-31+,50-32+,51-33+/t58-,59-,60-,61+,62+,63+,64+,65+,66+,70+,71+,72+/m0/s1.
What are the key properties of 1-N,3-N,5-N-tris[3-[4-[[[(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris[3-[4-[[[(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide has a molecular weight of 1492.66 g/mol, XLogP of -0.19, 36 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris[3-[4-[[[(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 53382018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).