2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide

C47H51N5O — CID 71098626

IUPAC2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide
SMILESCC1C(NC(=O)C[C@H]2CC[C@H](C)[C@@H](C)[C@@H]2/C=C/c2ccc(-c3ccccc3C#N)cn2)C[C@H](C)[C@@H](C)[C@@H]1/C=C/c1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C47H51N5O/c1-30-14-15-35(43(32(30)3)23-21-41-19-17-39(29-51-41)45-13-9-7-11-37(45)27-49)25-47(53)52-46-24-31(2)33(4)42(34(46)5)22-20-40-18-16-38(28-50-40)44-12-8-6-10-36(44)26-48/h6-13,16-23,28-35,42-43,46H,14-15,24-25H2,1-5H3,(H,52,53)/b22-20+,23-21+/t30-,31-,32+,33+,34?,35+,42-,43-,46?/m0/s1
InChIKeyUSTNFUBCUYKIIL-VPWMESQJSA-N
MW701.96 g/mol
LogP10.38
Rot. Bonds9

About 2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide

2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide (PubChem CID 71098626) has the molecular formula C47H51N5O and a molecular weight of 701.96 g/mol. Its IUPAC name is 2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide
PubChem CID71098626
Molecular FormulaC47H51N5O
Molecular Weight701.96 g/mol
Exact Mass701.41
IUPAC Name2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide
SMILESCC1C(NC(=O)C[C@H]2CC[C@H](C)[C@@H](C)[C@@H]2/C=C/c2ccc(-c3ccccc3C#N)cn2)C[C@H](C)[C@@H](C)[C@@H]1/C=C/c1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C47H51N5O/c1-30-14-15-35(43(32(30)3)23-21-41-19-17-39(29-51-41)45-13-9-7-11-37(45)27-49)25-47(53)52-46-24-31(2)33(4)42(34(46)5)22-20-40-18-16-38(28-50-40)44-12-8-6-10-36(44)26-48/h6-13,16-23,28-35,42-43,46H,14-15,24-25H2,1-5H3,(H,52,53)/b22-20+,23-21+/t30-,31-,32+,33+,34?,35+,42-,43-,46?/m0/s1
InChIKeyUSTNFUBCUYKIIL-VPWMESQJSA-N
XLogP10.38
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.96
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide with MolForge

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Related Compounds

2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 91564771
(1S,2R,3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[[(2S,3R,4S)-2-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]methyl]-2,4,5-trimethylcyclohexane-1-carboxamide
CID 90705231
2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706681
CID 59706668
CID 59706668
2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706809
2-[6-[(E)-2-[(3aR,5S,6R,7S,7aS)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706822
2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91065803
2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91441594
2-[6-[(E)-2-[(1S,2R,3S)-5-hydroxy-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 23652260
2-[6-[2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91303393
2-[6-[(E)-2-[(3R,3aR,4R,5R,7aR)-5-ethyl-1,1-dihydroxy-2-(2-hydroxyethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 130338968
[(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate
CID 70990098

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide?
The IUPAC name of 2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide (CID 71098626) is 2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide is CC1C(NC(=O)C[C@H]2CC[C@H](C)[C@@H](C)[C@@H]2/C=C/c2ccc(-c3ccccc3C#N)cn2)C[C@H](C)[C@@H](C)[C@@H]1/C=C/c1ccc(-c2ccccc2C#N)cn1.
What is the InChIKey of 2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide?
The InChIKey is USTNFUBCUYKIIL-VPWMESQJSA-N. The full InChI is InChI=1S/C47H51N5O/c1-30-14-15-35(43(32(30)3)23-21-41-19-17-39(29-51-41)45-13-9-7-11-37(45)27-49)25-47(53)52-46-24-31(2)33(4)42(34(46)5)22-20-40-18-16-38(28-50-40)44-12-8-6-10-36(44)26-48/h6-13,16-23,28-35,42-43,46H,14-15,24-25H2,1-5H3,(H,52,53)/b22-20+,23-21+/t30-,31-,32+,33+,34?,35+,42-,43-,46?/m0/s1.
What are the key properties of 2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide?
2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide has a molecular weight of 701.96 g/mol, XLogP of 10.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide is sourced from PubChem (CID 71098626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).