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

C30H36FN5O3 — CID 25233329

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

(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 25233329) has the molecular formula C30H36FN5O3 and a molecular weight of 533.65 g/mol. Its IUPAC name is (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
• PubChem CID: 25233329
• Molecular Formula: C30H36FN5O3
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.28
• IUPAC Name: (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
• SMILES: CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)cc3)C(=O)N2)c1
• InChI: InChI=1S/C30H36FN5O3/c1-35(2)25-10-6-9-23(15-25)17-32-18-28(37)26(16-21-7-4-3-5-8-21)33-29(38)27-20-36(30(39)34-27)19-22-11-13-24(31)14-12-22/h3-15,26-28,32,37H,16-20H2,1-2H3,(H,33,38)(H,34,39)/t26-,27-,28+/m0/s1
• InChIKey: ZPUOCRDDGKPTED-HZFUHODCSA-N
• XLogP: 2.66
• TPSA: 96.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?

The IUPAC name of (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide (CID 25233329) is (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide.

What is the SMILES notation for (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?

The canonical SMILES for (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide is CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)cc3)C(=O)N2)c1.

What is the InChIKey of (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?

The InChIKey is ZPUOCRDDGKPTED-HZFUHODCSA-N. The full InChI is InChI=1S/C30H36FN5O3/c1-35(2)25-10-6-9-23(15-25)17-32-18-28(37)26(16-21-7-4-3-5-8-21)33-29(38)27-20-36(30(39)34-27)19-22-11-13-24(31)14-12-22/h3-15,26-28,32,37H,16-20H2,1-2H3,(H,33,38)(H,34,39)/t26-,27-,28+/m0/s1.

What are the key properties of (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?

(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 2.66, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 25233329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).