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

C30H35F2N5O3 — CID 25233330

IUPAC(4S)-1-[(3,4-difluorophenyl)methyl]-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide
SMILESCN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)c(F)c3)C(=O)N2)c1
InChIInChI=1S/C30H35F2N5O3/c1-36(2)23-10-6-9-21(13-23)16-33-17-28(38)26(15-20-7-4-3-5-8-20)34-29(39)27-19-37(30(40)35-27)18-22-11-12-24(31)25(32)14-22/h3-14,26-28,33,38H,15-19H2,1-2H3,(H,34,39)(H,35,40)/t26-,27-,28+/m0/s1
InChIKeyMDQXGGYWQXEUEB-HZFUHODCSA-N
MW551.64 g/mol
LogP2.80
Rot. Bonds12

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

(4S)-1-[(3,4-difluorophenyl)methyl]-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 25233330) has the molecular formula C30H35F2N5O3 and a molecular weight of 551.64 g/mol. Its IUPAC name is (4S)-1-[(3,4-difluorophenyl)methyl]-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-1-[(3,4-difluorophenyl)methyl]-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide
PubChem CID25233330
Molecular FormulaC30H35F2N5O3
Molecular Weight551.64 g/mol
Exact Mass551.27
IUPAC Name(4S)-1-[(3,4-difluorophenyl)methyl]-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide
SMILESCN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)c(F)c3)C(=O)N2)c1
InChIInChI=1S/C30H35F2N5O3/c1-36(2)23-10-6-9-21(13-23)16-33-17-28(38)26(15-20-7-4-3-5-8-20)34-29(39)27-19-37(30(40)35-27)18-22-11-12-24(31)25(32)14-22/h3-14,26-28,33,38H,15-19H2,1-2H3,(H,34,39)(H,35,40)/t26-,27-,28+/m0/s1
InChIKeyMDQXGGYWQXEUEB-HZFUHODCSA-N
XLogP2.80
TPSA96.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 142698294
(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
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
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
CID 68611178
[(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
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide
CID 142698271
3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea
CID 67677545
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid
CID 68608164

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(3,4-difluorophenyl)methyl]-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (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) is (4S)-1-[(3,4-difluorophenyl)methyl]-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-1-[(3,4-difluorophenyl)methyl]-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-1-[(3,4-difluorophenyl)methyl]-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide is CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)c(F)c3)C(=O)N2)c1.
What is the InChIKey of (4S)-1-[(3,4-difluorophenyl)methyl]-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is MDQXGGYWQXEUEB-HZFUHODCSA-N. The full InChI is InChI=1S/C30H35F2N5O3/c1-36(2)23-10-6-9-21(13-23)16-33-17-28(38)26(15-20-7-4-3-5-8-20)34-29(39)27-19-37(30(40)35-27)18-22-11-12-24(31)25(32)14-22/h3-14,26-28,33,38H,15-19H2,1-2H3,(H,34,39)(H,35,40)/t26-,27-,28+/m0/s1.
What are the key properties of (4S)-1-[(3,4-difluorophenyl)methyl]-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide?
(4S)-1-[(3,4-difluorophenyl)methyl]-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 2.80, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(3,4-difluorophenyl)methyl]-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 25233330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).