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

C53H58N6O5 — CID 5479483

IUPAC(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(isoquinoline-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)c1cc2ccccc2cn1)c1cc2ccccc2cn1
InChIInChI=1S/C53H58N6O5/c60-43(29-41(27-35-15-3-1-4-16-35)50(61)56-44-23-11-13-25-46(44)58-52(63)48-31-37-19-7-9-21-39(37)33-54-48)30-42(28-36-17-5-2-6-18-36)51(62)57-45-24-12-14-26-47(45)59-53(64)49-32-38-20-8-10-22-40(38)34-55-49/h1-10,15-22,31-34,41-47,60H,11-14,23-30H2,(H,56,61)(H,57,62)(H,58,63)(H,59,64)/t41-,42?,43?,44+,45+,46+,47+/m1/s1
InChIKeyOFDHFSOXKZFXTL-KSALMFMCSA-N
MW859.08 g/mol
LogP7.66
Rot. Bonds16

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

(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(isoquinoline-3-carbonylamino)cyclohexyl]heptanediamide (PubChem CID 5479483) has the molecular formula C53H58N6O5 and a molecular weight of 859.08 g/mol. Its IUPAC name is (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(isoquinoline-3-carbonylamino)cyclohexyl]heptanediamide.

Molecular Properties

Compound Name(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(isoquinoline-3-carbonylamino)cyclohexyl]heptanediamide
PubChem CID5479483
Molecular FormulaC53H58N6O5
Molecular Weight859.08 g/mol
Exact Mass858.45
IUPAC Name(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(isoquinoline-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)c1cc2ccccc2cn1)c1cc2ccccc2cn1
InChIInChI=1S/C53H58N6O5/c60-43(29-41(27-35-15-3-1-4-16-35)50(61)56-44-23-11-13-25-46(44)58-52(63)48-31-37-19-7-9-21-39(37)33-54-48)30-42(28-36-17-5-2-6-18-36)51(62)57-45-24-12-14-26-47(45)59-53(64)49-32-38-20-8-10-22-40(38)34-55-49/h1-10,15-22,31-34,41-47,60H,11-14,23-30H2,(H,56,61)(H,57,62)(H,58,63)(H,59,64)/t41-,42?,43?,44+,45+,46+,47+/m1/s1
InChIKeyOFDHFSOXKZFXTL-KSALMFMCSA-N
XLogP7.66
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.08
LogP ≤ 57.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(pyridine-4-carbonylamino)cyclohexyl]heptanediamide
CID 5479481
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
cis-(1R,2S)-2-[[(2S)-5-amino-2-(isoquinoline-3-carbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 163857323
N-(4-methylcyclohexyl)isoquinoline-3-carboxamide
CID 22136395
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
CID 101156220
(2R)-2-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-3-phenylpropanamide
CID 107221661
2-phenyl-N-[(1S,2S)-2-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 1011315
N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 110848375
3-amino-N-cyclopentyl-2-hydroxy-4-phenylbutanamide
CID 23297928
N-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide
CID 90907164
N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide
CID 90153982

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(isoquinoline-3-carbonylamino)cyclohexyl]heptanediamide?
The IUPAC name of (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(isoquinoline-3-carbonylamino)cyclohexyl]heptanediamide (CID 5479483) is (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(isoquinoline-3-carbonylamino)cyclohexyl]heptanediamide.
What is the SMILES notation for (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(isoquinoline-3-carbonylamino)cyclohexyl]heptanediamide?
The canonical SMILES for (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(isoquinoline-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)c1cc2ccccc2cn1)c1cc2ccccc2cn1.
What is the InChIKey of (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(isoquinoline-3-carbonylamino)cyclohexyl]heptanediamide?
The InChIKey is OFDHFSOXKZFXTL-KSALMFMCSA-N. The full InChI is InChI=1S/C53H58N6O5/c60-43(29-41(27-35-15-3-1-4-16-35)50(61)56-44-23-11-13-25-46(44)58-52(63)48-31-37-19-7-9-21-39(37)33-54-48)30-42(28-36-17-5-2-6-18-36)51(62)57-45-24-12-14-26-47(45)59-53(64)49-32-38-20-8-10-22-40(38)34-55-49/h1-10,15-22,31-34,41-47,60H,11-14,23-30H2,(H,56,61)(H,57,62)(H,58,63)(H,59,64)/t41-,42?,43?,44+,45+,46+,47+/m1/s1.
What are the key properties of (2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(isoquinoline-3-carbonylamino)cyclohexyl]heptanediamide?
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(isoquinoline-3-carbonylamino)cyclohexyl]heptanediamide has a molecular weight of 859.08 g/mol, XLogP of 7.66, 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-(isoquinoline-3-carbonylamino)cyclohexyl]heptanediamide is sourced from PubChem (CID 5479483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).