[(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium

C37H44N5O3+ — CID 44629687

IUPAC[(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium
SMILESCN(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@]2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)c1
InChIInChI=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)/p+1/t33-,34+,37-/m0/s1
InChIKeyDCJGHBWTJFHQCR-UEHMVRIRSA-O
MW606.79 g/mol
LogP3.11
Rot. Bonds14

About [(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium

[(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium (PubChem CID 44629687) has the molecular formula C37H44N5O3+ and a molecular weight of 606.79 g/mol. Its IUPAC name is [(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium.

Molecular Properties

Compound Name[(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium
PubChem CID44629687
Molecular FormulaC37H44N5O3+
Molecular Weight606.79 g/mol
Exact Mass606.34
IUPAC Name[(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium
SMILESCN(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@]2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)c1
InChIInChI=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)/p+1/t33-,34+,37-/m0/s1
InChIKeyDCJGHBWTJFHQCR-UEHMVRIRSA-O
XLogP3.11
TPSA101.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.79
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium?
The IUPAC name of [(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium (CID 44629687) is [(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium.
What is the SMILES notation for [(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium?
The canonical SMILES for [(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium is CN(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@]2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)c1.
What is the InChIKey of [(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium?
The InChIKey is DCJGHBWTJFHQCR-UEHMVRIRSA-O. 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)/p+1/t33-,34+,37-/m0/s1.
What are the key properties of [(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium?
[(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium has a molecular weight of 606.79 g/mol, XLogP of 3.11, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[(4S)-1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium is sourced from PubChem (CID 44629687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).