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

C27H36N4O3 — CID 58515441

IUPAC(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione
SMILESCN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1ccnc(Oc2ccccc2)n1)C1CCCCC1
InChIInChI=1S/C27H36N4O3/c1-19(28-2)25(32)18-22(20-10-5-3-6-11-20)26(33)31-17-9-14-24(31)23-15-16-29-27(30-23)34-21-12-7-4-8-13-21/h4,7-8,12-13,15-16,19-20,22,24,28H,3,5-6,9-11,14,17-18H2,1-2H3/t19-,22-,24-/m0/s1
InChIKeyOCMCDAXDXQOXEF-APTRMMRNSA-N
MW464.61 g/mol
LogP4.70
Rot. Bonds9

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

(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione (PubChem CID 58515441) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione.

Molecular Properties

Compound Name(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione
PubChem CID58515441
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione
SMILESCN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1ccnc(Oc2ccccc2)n1)C1CCCCC1
InChIInChI=1S/C27H36N4O3/c1-19(28-2)25(32)18-22(20-10-5-3-6-11-20)26(33)31-17-9-14-24(31)23-15-16-29-27(30-23)34-21-12-7-4-8-13-21/h4,7-8,12-13,15-16,19-20,22,24,28H,3,5-6,9-11,14,17-18H2,1-2H3/t19-,22-,24-/m0/s1
InChIKeyOCMCDAXDXQOXEF-APTRMMRNSA-N
XLogP4.70
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione
CID 58515453
(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-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58111858
2-cyclohexyl-1-[2-[2-(6-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58111901
(2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
CID 58515438
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59787975
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 11526136
(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
(2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 157345262
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 143118435
(2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 54670462
4-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide
CID 58208765

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione?
The IUPAC name of (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione (CID 58515441) is (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione.
What is the SMILES notation for (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione?
The canonical SMILES for (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione is CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1ccnc(Oc2ccccc2)n1)C1CCCCC1.
What is the InChIKey of (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione?
The InChIKey is OCMCDAXDXQOXEF-APTRMMRNSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-19(28-2)25(32)18-22(20-10-5-3-6-11-20)26(33)31-17-9-14-24(31)23-15-16-29-27(30-23)34-21-12-7-4-8-13-21/h4,7-8,12-13,15-16,19-20,22,24,28H,3,5-6,9-11,14,17-18H2,1-2H3/t19-,22-,24-/m0/s1.
What are the key properties of (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione?
(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione has a molecular weight of 464.61 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione is sourced from PubChem (CID 58515441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).