(2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

C24H32N4O3 — CID 142698294

IUPAC(2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCC(=O)N2)c1
InChIInChI=1S/C24H32N4O3/c1-28(2)19-10-6-9-18(13-19)15-25-16-22(29)21(14-17-7-4-3-5-8-17)27-24(31)20-11-12-23(30)26-20/h3-10,13,20-22,25,29H,11-12,14-16H2,1-2H3,(H,26,30)(H,27,31)/t20-,21+,22-/m1/s1
InChIKeyIIBQRJCSFPYXCV-BHIFYINESA-N
MW424.55 g/mol
LogP1.21
Rot. Bonds10

About (2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 142698294) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID142698294
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCC(=O)N2)c1
InChIInChI=1S/C24H32N4O3/c1-28(2)19-10-6-9-18(13-19)15-25-16-22(29)21(14-17-7-4-3-5-8-17)27-24(31)20-11-12-23(30)26-20/h3-10,13,20-22,25,29H,11-12,14-16H2,1-2H3,(H,26,30)(H,27,31)/t20-,21+,22-/m1/s1
InChIKeyIIBQRJCSFPYXCV-BHIFYINESA-N
XLogP1.21
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1-[(3,4-difluorophenyl)methyl]-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide
CID 25233330
(4S)-1-[(2,4-difluorophenyl)methyl]-N-[(2S,3S)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide
CID 68994838
(4S)-1,4-dibenzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide
CID 24801865
N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide
CID 142698267
5-oxo-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 3051644
(2S)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 71154749
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 25254349
[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]carbamic acid
CID 70146918
3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea
CID 54492238
3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea
CID 67677545
N-[3-(ethylaminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119438155

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 142698294) is (2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCC(=O)N2)c1.
What is the InChIKey of (2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is IIBQRJCSFPYXCV-BHIFYINESA-N. The full InChI is InChI=1S/C24H32N4O3/c1-28(2)19-10-6-9-18(13-19)15-25-16-22(29)21(14-17-7-4-3-5-8-17)27-24(31)20-11-12-23(30)26-20/h3-10,13,20-22,25,29H,11-12,14-16H2,1-2H3,(H,26,30)(H,27,31)/t20-,21+,22-/m1/s1.
What are the key properties of (2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 1.21, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 142698294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).