methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate

C27H30N4O4 — CID 20708061

IUPACmethyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)C(CO)NC(=O)c2ccc(-c3cccc(CN)c3)cc2)c1
InChIInChI=1S/C27H30N4O4/c1-35-27(34)23(14-17-4-2-7-22(12-17)25(29)30)24(16-32)31-26(33)20-10-8-19(9-11-20)21-6-3-5-18(13-21)15-28/h2-13,23-24,32H,14-16,28H2,1H3,(H3,29,30)(H,31,33)
InChIKeyTZEITZJXWGDDEJ-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.22
Rot. Bonds10

About methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate

methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate (PubChem CID 20708061) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
PubChem CID20708061
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Namemethyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)C(CO)NC(=O)c2ccc(-c3cccc(CN)c3)cc2)c1
InChIInChI=1S/C27H30N4O4/c1-35-27(34)23(14-17-4-2-7-22(12-17)25(29)30)24(16-32)31-26(33)20-10-8-19(9-11-20)21-6-3-5-18(13-21)15-28/h2-13,23-24,32H,14-16,28H2,1H3,(H3,29,30)(H,31,33)
InChIKeyTZEITZJXWGDDEJ-UHFFFAOYSA-N
XLogP2.22
TPSA151.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

methyl 3-[[[4-[3-(aminomethyl)phenyl]phenyl]-hydroxymethyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
CID 147814005
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate
CID 54186636
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
CID 20708050
methyl (2R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate
CID 54166335
methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride
CID 157270777
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
CID 20708053
actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide
CID 20707918
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
methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate
CID 89134934
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
CID 20708047

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate?
The IUPAC name of methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate (CID 20708061) is methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate.
What is the SMILES notation for methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate?
The canonical SMILES for methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate is [H]/N=C(\N)c1cccc(CC(C(=O)OC)C(CO)NC(=O)c2ccc(-c3cccc(CN)c3)cc2)c1.
What is the InChIKey of methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate?
The InChIKey is TZEITZJXWGDDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-35-27(34)23(14-17-4-2-7-22(12-17)25(29)30)24(16-32)31-26(33)20-10-8-19(9-11-20)21-6-3-5-18(13-21)15-28/h2-13,23-24,32H,14-16,28H2,1H3,(H3,29,30)(H,31,33).
What are the key properties of methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate?
methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate has a molecular weight of 474.56 g/mol, XLogP of 2.22, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate is sourced from PubChem (CID 20708061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).