actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide

C34H37AcN3O4 — CID 20707918

IUPACactinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide
SMILES[Ac].[H]/N=C(\N)c1cccc(CC(CO)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc(OC)c(OC)c3)cc2)c1
InChIInChI=1S/C34H37N3O4.Ac/c1-40-31-18-16-27(21-32(31)41-2)25-12-14-26(15-13-25)34(39)37-30(17-11-23-7-4-3-5-8-23)29(22-38)20-24-9-6-10-28(19-24)33(35)36;/h3-10,12-16,18-19,21,29-30,38H,11,17,20,22H2,1-2H3,(H3,35,36)(H,37,39);
InChIKeyYLIPHPRNWKODJX-UHFFFAOYSA-N
MW778.69 g/mol
LogP5.24
Rot. Bonds13

About actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide

actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide (PubChem CID 20707918) has the molecular formula C34H37AcN3O4 and a molecular weight of 778.69 g/mol. Its IUPAC name is actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Nameactinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide
PubChem CID20707918
Molecular FormulaC34H37AcN3O4
Molecular Weight778.69 g/mol
Exact Mass778.31
IUPAC Nameactinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide
SMILES[Ac].[H]/N=C(\N)c1cccc(CC(CO)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc(OC)c(OC)c3)cc2)c1
InChIInChI=1S/C34H37N3O4.Ac/c1-40-31-18-16-27(21-32(31)41-2)25-12-14-26(15-13-25)34(39)37-30(17-11-23-7-4-3-5-8-23)29(22-38)20-24-9-6-10-28(19-24)33(35)36;/h3-10,12-16,18-19,21,29-30,38H,11,17,20,22H2,1-2H3,(H3,35,36)(H,37,39);
InChIKeyYLIPHPRNWKODJX-UHFFFAOYSA-N
XLogP5.24
TPSA117.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.69
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide
CID 20707956
N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide
CID 20708240
N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide
CID 20707909
methyl (2R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate
CID 54166335
methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
CID 20708061
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate
CID 89134934
N-[(E)-4-[(3-carbamimidoylphenyl)methyl]-5-methoxy-1-phenylpent-1-en-3-yl]-4-phenylbenzamide
CID 20708219
N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide
CID 20707983
methyl (E,2S,3S)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(2-methoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate
CID 102096506
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
CID 20708050
methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride
CID 157270777

Frequently Asked Questions

What is the IUPAC name of actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide?
The IUPAC name of actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide (CID 20707918) is actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide.
What is the SMILES notation for actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide?
The canonical SMILES for actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide is [Ac].[H]/N=C(\N)c1cccc(CC(CO)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc(OC)c(OC)c3)cc2)c1.
What is the InChIKey of actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide?
The InChIKey is YLIPHPRNWKODJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4.Ac/c1-40-31-18-16-27(21-32(31)41-2)25-12-14-26(15-13-25)34(39)37-30(17-11-23-7-4-3-5-8-23)29(22-38)20-24-9-6-10-28(19-24)33(35)36;/h3-10,12-16,18-19,21,29-30,38H,11,17,20,22H2,1-2H3,(H3,35,36)(H,37,39);.
What are the key properties of actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide?
actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide has a molecular weight of 778.69 g/mol, XLogP of 5.24, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide is sourced from PubChem (CID 20707918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).