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

C45H54N6O5 — CID 5479481

IUPAC(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-4-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)c1ccncc1)c1ccncc1
InChIInChI=1S/C45H54N6O5/c52-37(29-35(27-31-11-3-1-4-12-31)44(55)50-40-17-9-7-15-38(40)48-42(53)33-19-23-46-24-20-33)30-36(28-32-13-5-2-6-14-32)45(56)51-41-18-10-8-16-39(41)49-43(54)34-21-25-47-26-22-34/h1-6,11-14,19-26,35-41,52H,7-10,15-18,27-30H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t35-,36?,37?,38+,39+,40+,41+/m1/s1
InChIKeyHUBIEGVWOGXGJF-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-4-carbonylamino)cyclohexyl]heptanediamide

(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-4-carbonylamino)cyclohexyl]heptanediamide (PubChem CID 5479481) 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-4-carbonylamino)cyclohexyl]heptanediamide.

Molecular Properties

Compound Name(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-4-carbonylamino)cyclohexyl]heptanediamide
PubChem CID5479481
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-4-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)c1ccncc1)c1ccncc1
InChIInChI=1S/C45H54N6O5/c52-37(29-35(27-31-11-3-1-4-12-31)44(55)50-40-17-9-7-15-38(40)48-42(53)33-19-23-46-24-20-33)30-36(28-32-13-5-2-6-14-32)45(56)51-41-18-10-8-16-39(41)49-43(54)34-21-25-47-26-22-34/h1-6,11-14,19-26,35-41,52H,7-10,15-18,27-30H2,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t35-,36?,37?,38+,39+,40+,41+/m1/s1
InChIKeyHUBIEGVWOGXGJF-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

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

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Related Compounds

(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(isoquinoline-3-carbonylamino)cyclohexyl]heptanediamide
CID 5479483
N-[(1R,2S)-2-(2-phenylethylcarbamoyl)cyclopentyl]pyridine-4-carboxamide
CID 91913012
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]pyridine-4-carboxamide
CID 110125810
N-(2-methylcyclohexyl)pyridine-4-carboxamide
CID 24819408
N-[2-(bromomethyl)cyclohexyl]pyridine-4-carboxamide
CID 106367080
N-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide
CID 20832693
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
N-[2-(hydroxymethyl)cyclopentyl]pyridine-4-carboxamide
CID 103751246
N-cyclopentylpyridine-4-carboxamide
CID 4212000
N-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 126009171
N-(2-benzamidocyclobutyl)benzamide
CID 58037122
N-[(1R,2R)-2-(3-pyridin-3-ylbutanoylamino)cyclohexyl]benzamide
CID 154806489

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-4-carbonylamino)cyclohexyl]heptanediamide?
The IUPAC name of (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-4-carbonylamino)cyclohexyl]heptanediamide (CID 5479481) is (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-4-carbonylamino)cyclohexyl]heptanediamide.
What is the SMILES notation for (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-4-carbonylamino)cyclohexyl]heptanediamide?
The canonical SMILES for (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-4-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)c1ccncc1)c1ccncc1.
What is the InChIKey of (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-4-carbonylamino)cyclohexyl]heptanediamide?
The InChIKey is HUBIEGVWOGXGJF-VKUQAFMHSA-N. The full InChI is InChI=1S/C45H54N6O5/c52-37(29-35(27-31-11-3-1-4-12-31)44(55)50-40-17-9-7-15-38(40)48-42(53)33-19-23-46-24-20-33)30-36(28-32-13-5-2-6-14-32)45(56)51-41-18-10-8-16-39(41)49-43(54)34-21-25-47-26-22-34/h1-6,11-14,19-26,35-41,52H,7-10,15-18,27-30H2,(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-4-carbonylamino)cyclohexyl]heptanediamide?
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-4-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-4-carbonylamino)cyclohexyl]heptanediamide is sourced from PubChem (CID 5479481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).