(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide

C45H54N6O5 — CID 5479480

IUPAC(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide
SMILESO=C(N[C@H]1CCCC[C@@H]1NC(=O)C(Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C45H54N6O5/c52-37(27-35(25-31-13-3-1-4-14-31)44(55)50-40-21-9-7-19-38(40)48-42(53)33-17-11-23-46-29-33)28-36(26-32-15-5-2-6-16-32)45(56)51-41-22-10-8-20-39(41)49-43(54)34-18-12-24-47-30-34/h1-6,11-18,23-24,29-30,35-41,52H,7-10,19-22,25-28H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t35-,36?,37?,38+,39+,40+,41+/m1/s1
InChIKeyPZPGURWJKIYKBQ-VKUQAFMHSA-N
MW758.96 g/mol
LogP5.35
Rot. Bonds16

About (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide

(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide (PubChem CID 5479480) has the molecular formula C45H54N6O5 and a molecular weight of 758.96 g/mol. Its IUPAC name is (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide.

Molecular Properties

Compound Name(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide
PubChem CID5479480
Molecular FormulaC45H54N6O5
Molecular Weight758.96 g/mol
Exact Mass758.42
IUPAC Name(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide
SMILESO=C(N[C@H]1CCCC[C@@H]1NC(=O)C(Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C45H54N6O5/c52-37(27-35(25-31-13-3-1-4-14-31)44(55)50-40-21-9-7-19-38(40)48-42(53)33-17-11-23-46-29-33)28-36(26-32-15-5-2-6-16-32)45(56)51-41-22-10-8-20-39(41)49-43(54)34-18-12-24-47-30-34/h1-6,11-18,23-24,29-30,35-41,52H,7-10,19-22,25-28H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t35-,36?,37?,38+,39+,40+,41+/m1/s1
InChIKeyPZPGURWJKIYKBQ-VKUQAFMHSA-N
XLogP5.35
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 55.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide?
The IUPAC name of (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide (CID 5479480) is (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide.
What is the SMILES notation for (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide?
The canonical SMILES for (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide is O=C(N[C@H]1CCCC[C@@H]1NC(=O)C(Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1cccnc1)c1cccnc1.
What is the InChIKey of (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide?
The InChIKey is PZPGURWJKIYKBQ-VKUQAFMHSA-N. The full InChI is InChI=1S/C45H54N6O5/c52-37(27-35(25-31-13-3-1-4-14-31)44(55)50-40-21-9-7-19-38(40)48-42(53)33-17-11-23-46-29-33)28-36(26-32-15-5-2-6-16-32)45(56)51-41-22-10-8-20-39(41)49-43(54)34-18-12-24-47-30-34/h1-6,11-18,23-24,29-30,35-41,52H,7-10,19-22,25-28H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t35-,36?,37?,38+,39+,40+,41+/m1/s1.
What are the key properties of (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide?
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide has a molecular weight of 758.96 g/mol, XLogP of 5.35, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-3-carbonylamino)cyclohexyl]heptanediamide is sourced from PubChem (CID 5479480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).