(4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one

C64H70N2O8 — CID 139086420

IUPAC(4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@H](OCc3ccccc3)[C@H]2c2ccc(C(=O)C3CCCCC3)cc2)cc1.COc1ccc(CN2C(=O)C[C@H](OCc3ccccc3)[C@H]2c2ccc(C(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/2C32H35NO4/c2*1-36-28-18-12-23(13-19-28)21-33-30(34)20-29(37-22-24-8-4-2-5-9-24)31(33)25-14-16-27(17-15-25)32(35)26-10-6-3-7-11-26/h2*2,4-5,8-9,12-19,26,29,31H,3,6-7,10-11,20-22H2,1H3/t2*29-,31+/m00/s1
InChIKeyHRAKCTUZQKVGHI-YPKBVMOESA-N
MW995.27 g/mol
LogP13.03
Rot. Bonds18

About (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one

(4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one (PubChem CID 139086420) has the molecular formula C64H70N2O8 and a molecular weight of 995.27 g/mol. Its IUPAC name is (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
PubChem CID139086420
Molecular FormulaC64H70N2O8
Molecular Weight995.27 g/mol
Exact Mass994.51
IUPAC Name(4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@H](OCc3ccccc3)[C@H]2c2ccc(C(=O)C3CCCCC3)cc2)cc1.COc1ccc(CN2C(=O)C[C@H](OCc3ccccc3)[C@H]2c2ccc(C(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/2C32H35NO4/c2*1-36-28-18-12-23(13-19-28)21-33-30(34)20-29(37-22-24-8-4-2-5-9-24)31(33)25-14-16-27(17-15-25)32(35)26-10-6-3-7-11-26/h2*2,4-5,8-9,12-19,26,29,31H,3,6-7,10-11,20-22H2,1H3/t2*29-,31+/m00/s1
InChIKeyHRAKCTUZQKVGHI-YPKBVMOESA-N
XLogP13.03
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.27
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-N-methyl-N-[2-[methyl-[(1S,2R)-2-phenylcyclopropyl]amino]ethyl]benzamide
CID 145989589
(3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[2-(4-methoxyphenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 171354347
(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 46238438
(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 60188494
2-(4-Methylphenyl)-1-(2-{[4-(pyrrolidine-1-carbonyl)phenoxy]methyl}pyrrolidin-1-YL)ethan-1-one
CID 50846544
(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 60183826
(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 60183886
(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 71758850
(4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 45101670
(2Z)-2-[3-(4-methoxybenzoyl)-4,4-dimethyl-1,3-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone
CID 139040496
(4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 139086421
1-(2-methoxyphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]ethane-1,2-dione
CID 139090872

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one?
The IUPAC name of (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one (CID 139086420) is (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one?
The canonical SMILES for (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one is COc1ccc(CN2C(=O)C[C@H](OCc3ccccc3)[C@H]2c2ccc(C(=O)C3CCCCC3)cc2)cc1.COc1ccc(CN2C(=O)C[C@H](OCc3ccccc3)[C@H]2c2ccc(C(=O)C3CCCCC3)cc2)cc1.
What is the InChIKey of (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one?
The InChIKey is HRAKCTUZQKVGHI-YPKBVMOESA-N. The full InChI is InChI=1S/2C32H35NO4/c2*1-36-28-18-12-23(13-19-28)21-33-30(34)20-29(37-22-24-8-4-2-5-9-24)31(33)25-14-16-27(17-15-25)32(35)26-10-6-3-7-11-26/h2*2,4-5,8-9,12-19,26,29,31H,3,6-7,10-11,20-22H2,1H3/t2*29-,31+/m00/s1.
What are the key properties of (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one?
(4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one has a molecular weight of 995.27 g/mol, XLogP of 13.03, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one is sourced from PubChem (CID 139086420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).