(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione

C29H38N2O3 — CID 58515453

IUPAC(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione
SMILESCN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1ccc(Oc2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C29H38N2O3/c1-21(30-2)28(32)20-26(22-10-5-3-6-11-22)29(33)31-19-9-14-27(31)23-15-17-25(18-16-23)34-24-12-7-4-8-13-24/h4,7-8,12-13,15-18,21-22,26-27,30H,3,5-6,9-11,14,19-20H2,1-2H3/t21-,26-,27-/m0/s1
InChIKeyAZYHOOPTFIQUAV-PUUVEUEGSA-N
MW462.63 g/mol
LogP5.91
Rot. Bonds9

About (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione

(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione (PubChem CID 58515453) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione.

Molecular Properties

Compound Name(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione
PubChem CID58515453
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione
SMILESCN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1ccc(Oc2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C29H38N2O3/c1-21(30-2)28(32)20-26(22-10-5-3-6-11-22)29(33)31-19-9-14-27(31)23-15-17-25(18-16-23)34-24-12-7-4-8-13-24/h4,7-8,12-13,15-18,21-22,26-27,30H,3,5-6,9-11,14,19-20H2,1-2H3/t21-,26-,27-/m0/s1
InChIKeyAZYHOOPTFIQUAV-PUUVEUEGSA-N
XLogP5.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione
CID 58515441
2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58111858
(2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 54670462
(2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
CID 58515438
(2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58515411
2-cyclohexyl-1-[2-[2-(6-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58111901
(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58191779
N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 174565743
(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide
CID 140535383
(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684332
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(methylamino)propan-1-one
CID 62638779
(2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
CID 152957708

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione?
The IUPAC name of (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione (CID 58515453) is (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione.
What is the SMILES notation for (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione?
The canonical SMILES for (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione is CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1ccc(Oc2ccccc2)cc1)C1CCCCC1.
What is the InChIKey of (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione?
The InChIKey is AZYHOOPTFIQUAV-PUUVEUEGSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-21(30-2)28(32)20-26(22-10-5-3-6-11-22)29(33)31-19-9-14-27(31)23-15-17-25(18-16-23)34-24-12-7-4-8-13-24/h4,7-8,12-13,15-18,21-22,26-27,30H,3,5-6,9-11,14,19-20H2,1-2H3/t21-,26-,27-/m0/s1.
What are the key properties of (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione?
(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione has a molecular weight of 462.63 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione is sourced from PubChem (CID 58515453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).