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

C29H35N5O3 — CID 25233846

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

(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-phenylimidazolidine-4-carboxamide (PubChem CID 25233846) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-phenylimidazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-phenylimidazolidine-4-carboxamide
• PubChem CID: 25233846
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-phenylimidazolidine-4-carboxamide
• SMILES: CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)N2)c1
• InChI: InChI=1S/C29H35N5O3/c1-33(2)24-15-9-12-22(16-24)18-30-19-27(35)25(17-21-10-5-3-6-11-21)31-28(36)26-20-34(29(37)32-26)23-13-7-4-8-14-23/h3-16,25-27,30,35H,17-20H2,1-2H3,(H,31,36)(H,32,37)/t25-,26-,27+/m0/s1
• InChIKey: DNXMSQGUVHRDBH-GMQQYTKMSA-N
• XLogP: 2.53
• TPSA: 96.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	2.53
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]-2-oxo-1-phenylimidazolidine-4-carboxamide?

The IUPAC name of (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-phenylimidazolidine-4-carboxamide (CID 25233846) is (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-phenylimidazolidine-4-carboxamide.

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

The canonical SMILES for (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-phenylimidazolidine-4-carboxamide is CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)N2)c1.

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

The InChIKey is DNXMSQGUVHRDBH-GMQQYTKMSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-33(2)24-15-9-12-22(16-24)18-30-19-27(35)25(17-21-10-5-3-6-11-21)31-28(36)26-20-34(29(37)32-26)23-13-7-4-8-14-23/h3-16,25-27,30,35H,17-20H2,1-2H3,(H,31,36)(H,32,37)/t25-,26-,27+/m0/s1.

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

(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1-phenylimidazolidine-4-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 2.53, 11 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]-2-oxo-1-phenylimidazolidine-4-carboxamide is sourced from PubChem (CID 25233846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).