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

C31H39N5O3 — CID 25233160

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

(4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-methyl-2-oxoimidazolidine-4-carboxamide (PubChem CID 25233160) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-methyl-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-methyl-2-oxoimidazolidine-4-carboxamide
• PubChem CID: 25233160
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-methyl-2-oxoimidazolidine-4-carboxamide
• SMILES: CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CN(Cc3ccccc3)C(=O)N2)c1
• InChI: InChI=1S/C31H39N5O3/c1-31(22-36(30(39)34-31)21-24-13-8-5-9-14-24)29(38)33-27(18-23-11-6-4-7-12-23)28(37)20-32-19-25-15-10-16-26(17-25)35(2)3/h4-17,27-28,32,37H,18-22H2,1-3H3,(H,33,38)(H,34,39)/t27-,28+,31-/m0/s1
• InChIKey: UMWDHBILBQOORP-QXIHQKPUSA-N
• XLogP: 2.91
• 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	529.69
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-methyl-2-oxoimidazolidine-4-carboxamide (CID 25233160) is (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-methyl-2-oxoimidazolidine-4-carboxamide.

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

The canonical SMILES for (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-methyl-2-oxoimidazolidine-4-carboxamide is CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CN(Cc3ccccc3)C(=O)N2)c1.

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

The InChIKey is UMWDHBILBQOORP-QXIHQKPUSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-31(22-36(30(39)34-31)21-24-13-8-5-9-14-24)29(38)33-27(18-23-11-6-4-7-12-23)28(37)20-32-19-25-15-10-16-26(17-25)35(2)3/h4-17,27-28,32,37H,18-22H2,1-3H3,(H,33,38)(H,34,39)/t27-,28+,31-/m0/s1.

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

(4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-methyl-2-oxoimidazolidine-4-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 2.91, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-methyl-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 25233160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).