lithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide

C33H32LiN5O4 — CID 158229837

IUPAClithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide
SMILES[H]/N=C(\N)c1ccc(-n2ccn(-c3ccc(CC(C(=O)O)N(Cc4ccccc4)Cc4ccccc4)cc3)c2=O)cc1.[Li+].[OH-]
InChIInChI=1S/C33H31N5O3.Li.H2O/c34-31(35)27-13-17-29(18-14-27)38-20-19-37(33(38)41)28-15-11-24(12-16-28)21-30(32(39)40)36(22-25-7-3-1-4-8-25)23-26-9-5-2-6-10-26;;/h1-20,30H,21-23H2,(H3,34,35)(H,39,40);;1H2/q;+1;/p-1
InChIKeyGEFYKFAUQCPOBI-UHFFFAOYSA-M
MW569.59 g/mol
LogP1.44
Rot. Bonds11

About lithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide

lithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide (PubChem CID 158229837) has the molecular formula C33H32LiN5O4 and a molecular weight of 569.59 g/mol. Its IUPAC name is lithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide.

Molecular Properties

Compound Namelithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide
PubChem CID158229837
Molecular FormulaC33H32LiN5O4
Molecular Weight569.59 g/mol
Exact Mass569.26
IUPAC Namelithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide
SMILES[H]/N=C(\N)c1ccc(-n2ccn(-c3ccc(CC(C(=O)O)N(Cc4ccccc4)Cc4ccccc4)cc3)c2=O)cc1.[Li+].[OH-]
InChIInChI=1S/C33H31N5O3.Li.H2O/c34-31(35)27-13-17-29(18-14-27)38-20-19-37(33(38)41)28-15-11-24(12-16-28)21-30(32(39)40)36(22-25-7-3-1-4-8-25)23-26-9-5-2-6-10-26;;/h1-20,30H,21-23H2,(H3,34,35)(H,39,40);;1H2/q;+1;/p-1
InChIKeyGEFYKFAUQCPOBI-UHFFFAOYSA-M
XLogP1.44
TPSA147.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate
CID 22098536
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
(3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 54183570
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide
CID 57167650
4-[benzyl(methyl)amino]benzenecarboximidamide;hydrochloride
CID 82240686
3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid
CID 22098424
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid
CID 54296148
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
(2S)-5-amino-2-(dibenzylamino)-5-oxopentanoic acid
CID 67573864

Frequently Asked Questions

What is the IUPAC name of lithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide?
The IUPAC name of lithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide (CID 158229837) is lithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide.
What is the SMILES notation for lithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide?
The canonical SMILES for lithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide is [H]/N=C(\N)c1ccc(-n2ccn(-c3ccc(CC(C(=O)O)N(Cc4ccccc4)Cc4ccccc4)cc3)c2=O)cc1.[Li+].[OH-].
What is the InChIKey of lithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide?
The InChIKey is GEFYKFAUQCPOBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H31N5O3.Li.H2O/c34-31(35)27-13-17-29(18-14-27)38-20-19-37(33(38)41)28-15-11-24(12-16-28)21-30(32(39)40)36(22-25-7-3-1-4-8-25)23-26-9-5-2-6-10-26;;/h1-20,30H,21-23H2,(H3,34,35)(H,39,40);;1H2/q;+1;/p-1.
What are the key properties of lithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide?
lithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide has a molecular weight of 569.59 g/mol, XLogP of 1.44, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]-2-(dibenzylamino)propanoic acid;hydroxide is sourced from PubChem (CID 158229837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).