methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate

C26H27N3O3 — CID 20708080

IUPACmethyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C26H27N3O3/c1-17(23(26(31)32-2)16-18-7-6-10-22(15-18)24(27)28)29-25(30)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-15,17,23H,16H2,1-2H3,(H3,27,28)(H,29,30)
InChIKeyKHKDEFVNVUMQQM-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.79
Rot. Bonds8

About methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate

methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate (PubChem CID 20708080) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
PubChem CID20708080
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Namemethyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C26H27N3O3/c1-17(23(26(31)32-2)16-18-7-6-10-22(15-18)24(27)28)29-25(30)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-15,17,23H,16H2,1-2H3,(H3,27,28)(H,29,30)
InChIKeyKHKDEFVNVUMQQM-UHFFFAOYSA-N
XLogP3.79
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate 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

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
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
CID 20708053
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
CID 20708047
methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
CID 20708061
methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
CID 20708174
methyl (2R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate
CID 54166335
[amino-[3-[2-methoxycarbonyl-3-[(4-pyridin-4-ylbenzoyl)amino]butyl]phenyl]methylidene]azanium
CID 59383588
methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10530789
methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate
CID 20708090
methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate
CID 20708209
methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10651783

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate?
The IUPAC name of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate (CID 20708080) is methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate?
The canonical SMILES for methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate is [H]/N=C(\N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate?
The InChIKey is KHKDEFVNVUMQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-17(23(26(31)32-2)16-18-7-6-10-22(15-18)24(27)28)29-25(30)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-15,17,23H,16H2,1-2H3,(H3,27,28)(H,29,30).
What are the key properties of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate?
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate has a molecular weight of 429.52 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate is sourced from PubChem (CID 20708080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).