methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate

C35H37N3O4 — CID 54186636

IUPACmethyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate
SMILESC=C(N)c1cccc(CC(C(=O)OC)C(COCc2ccccc2)NC(=O)c2ccc(-c3cccc(CN)c3)cc2)c1
InChIInChI=1S/C35H37N3O4/c1-24(37)30-12-6-10-26(18-30)20-32(35(40)41-2)33(23-42-22-25-8-4-3-5-9-25)38-34(39)29-16-14-28(15-17-29)31-13-7-11-27(19-31)21-36/h3-19,32-33H,1,20-23,36-37H2,2H3,(H,38,39)
InChIKeyPFNYCTVYQPUXAI-UHFFFAOYSA-N
MW563.70 g/mol
LogP5.09
Rot. Bonds13

About methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate

methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate (PubChem CID 54186636) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate
PubChem CID54186636
Molecular FormulaC35H37N3O4
Molecular Weight563.70 g/mol
Exact Mass563.28
IUPAC Namemethyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate
SMILESC=C(N)c1cccc(CC(C(=O)OC)C(COCc2ccccc2)NC(=O)c2ccc(-c3cccc(CN)c3)cc2)c1
InChIInChI=1S/C35H37N3O4/c1-24(37)30-12-6-10-26(18-30)20-32(35(40)41-2)33(23-42-22-25-8-4-3-5-9-25)38-34(39)29-16-14-28(15-17-29)31-13-7-11-27(19-31)21-36/h3-19,32-33H,1,20-23,36-37H2,2H3,(H,38,39)
InChIKeyPFNYCTVYQPUXAI-UHFFFAOYSA-N
XLogP5.09
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate with MolForge

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Related Compounds

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 (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide
CID 20707983
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]phenyl]-hydroxymethyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
CID 147814005
N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide
CID 20707909
[amino-[3-[2-methoxycarbonyl-3-[(4-pyridin-4-ylbenzoyl)amino]butyl]phenyl]methylidene]azanium
CID 59383588
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
CID 20708050
N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide;N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(2,4-diaminophenyl)benzamide;N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide
CID 91054095
actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide
CID 20707918
N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide
CID 20708240

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate?
The IUPAC name of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate (CID 54186636) is methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate.
What is the SMILES notation for methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate?
The canonical SMILES for methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate is C=C(N)c1cccc(CC(C(=O)OC)C(COCc2ccccc2)NC(=O)c2ccc(-c3cccc(CN)c3)cc2)c1.
What is the InChIKey of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate?
The InChIKey is PFNYCTVYQPUXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O4/c1-24(37)30-12-6-10-26(18-30)20-32(35(40)41-2)33(23-42-22-25-8-4-3-5-9-25)38-34(39)29-16-14-28(15-17-29)31-13-7-11-27(19-31)21-36/h3-19,32-33H,1,20-23,36-37H2,2H3,(H,38,39).
What are the key properties of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate?
methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate has a molecular weight of 563.70 g/mol, XLogP of 5.09, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate is sourced from PubChem (CID 54186636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).