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

C37H43N5O3 — CID 24801865

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

(4S)-1,4-dibenzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 24801865) has the molecular formula C37H43N5O3 and a molecular weight of 605.78 g/mol. Its IUPAC name is (4S)-1,4-dibenzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-1,4-dibenzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide
• PubChem CID: 24801865
• Molecular Formula: C37H43N5O3
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.34
• IUPAC Name: (4S)-1,4-dibenzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide
• SMILES: CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@]2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)c1
• InChI: InChI=1S/C37H43N5O3/c1-41(2)32-20-12-19-31(21-32)24-38-25-34(43)33(22-28-13-6-3-7-14-28)39-35(44)37(23-29-15-8-4-9-16-29)27-42(36(45)40-37)26-30-17-10-5-11-18-30/h3-21,33-34,38,43H,22-27H2,1-2H3,(H,39,44)(H,40,45)/t33-,34+,37-/m0/s1
• InChIKey: DCJGHBWTJFHQCR-UEHMVRIRSA-N
• XLogP: 4.14
• TPSA: 96.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S)-1,4-dibenzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide (CID 24801865) is (4S)-1,4-dibenzyl-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)-1,4-dibenzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide?

The canonical SMILES for (4S)-1,4-dibenzyl-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@]2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)c1.

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

The InChIKey is DCJGHBWTJFHQCR-UEHMVRIRSA-N. The full InChI is InChI=1S/C37H43N5O3/c1-41(2)32-20-12-19-31(21-32)24-38-25-34(43)33(22-28-13-6-3-7-14-28)39-35(44)37(23-29-15-8-4-9-16-29)27-42(36(45)40-37)26-30-17-10-5-11-18-30/h3-21,33-34,38,43H,22-27H2,1-2H3,(H,39,44)(H,40,45)/t33-,34+,37-/m0/s1.

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

(4S)-1,4-dibenzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 605.78 g/mol, XLogP of 4.14, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1,4-dibenzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 24801865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).