methyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate

C33H31N3O5 — CID 158323255

IUPACmethyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(NC(=O)C(Cc2cccc(Oc3ccccc3)c2)NC(=O)c2ccc(CN)cc2)cc1
InChIInChI=1S/C33H31N3O5/c1-40-31(37)19-14-23-12-17-27(18-13-23)35-33(39)30(36-32(38)26-15-10-24(22-34)11-16-26)21-25-6-5-9-29(20-25)41-28-7-3-2-4-8-28/h2-20,30H,21-22,34H2,1H3,(H,35,39)(H,36,38)
InChIKeyGPCHYNKWMTUTKB-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.10
Rot. Bonds11

About methyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate

methyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate (PubChem CID 158323255) has the molecular formula C33H31N3O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is methyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate
PubChem CID158323255
Molecular FormulaC33H31N3O5
Molecular Weight549.63 g/mol
Exact Mass549.23
IUPAC Namemethyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(NC(=O)C(Cc2cccc(Oc3ccccc3)c2)NC(=O)c2ccc(CN)cc2)cc1
InChIInChI=1S/C33H31N3O5/c1-40-31(37)19-14-23-12-17-27(18-13-23)35-33(39)30(36-32(38)26-15-10-24(22-34)11-16-26)21-25-6-5-9-29(20-25)41-28-7-3-2-4-8-28/h2-20,30H,21-22,34H2,1H3,(H,35,39)(H,36,38)
InChIKeyGPCHYNKWMTUTKB-UHFFFAOYSA-N
XLogP5.10
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate with MolForge

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Related Compounds

2-(carbamoylamino)-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 18160503
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide
CID 14673176
N-[(2R)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 40631438
4-[[2-benzamido-3-(4-phenylphenyl)propanoyl]amino]-N-hydroxybenzamide
CID 73041441
4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide
CID 146469741
methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate
CID 123957503
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
methyl 3-[4-(naphthalene-2-carbonylamino)phenyl]prop-2-enoate
CID 66958345
4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide
CID 70091229
4-acetamido-N-[(3-phenoxyphenyl)methyl]benzamide
CID 39022053
3-[(2-benzamido-3-phenylpropanoyl)amino]-N-hydroxybenzamide
CID 178016044

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate (CID 158323255) is methyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(NC(=O)C(Cc2cccc(Oc3ccccc3)c2)NC(=O)c2ccc(CN)cc2)cc1.
What is the InChIKey of methyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate?
The InChIKey is GPCHYNKWMTUTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O5/c1-40-31(37)19-14-23-12-17-27(18-13-23)35-33(39)30(36-32(38)26-15-10-24(22-34)11-16-26)21-25-6-5-9-29(20-25)41-28-7-3-2-4-8-28/h2-20,30H,21-22,34H2,1H3,(H,35,39)(H,36,38).
What are the key properties of methyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate?
methyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate has a molecular weight of 549.63 g/mol, XLogP of 5.10, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-[[4-(aminomethyl)benzoyl]amino]-3-(3-phenoxyphenyl)propanoyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 158323255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).