methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate

C30H36N4O3 — CID 89134934

IUPACmethyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate
SMILES[H]/N=C(\N)c1cccc(CC(CC(=O)OC)C(CC)NC(=O)c2ccc(-c3cccc(CNC)c3)cc2)c1
InChIInChI=1S/C30H36N4O3/c1-4-27(26(18-28(35)37-3)16-20-7-5-10-25(15-20)29(31)32)34-30(36)23-13-11-22(12-14-23)24-9-6-8-21(17-24)19-33-2/h5-15,17,26-27,33H,4,16,18-19H2,1-3H3,(H3,31,32)(H,34,36)
InChIKeyOQJURZKRDWJLCU-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.29
Rot. Bonds12

About methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate

methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate (PubChem CID 89134934) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate
PubChem CID89134934
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Namemethyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate
SMILES[H]/N=C(\N)c1cccc(CC(CC(=O)OC)C(CC)NC(=O)c2ccc(-c3cccc(CNC)c3)cc2)c1
InChIInChI=1S/C30H36N4O3/c1-4-27(26(18-28(35)37-3)16-20-7-5-10-25(15-20)29(31)32)34-30(36)23-13-11-22(12-14-23)24-9-6-8-21(17-24)19-33-2/h5-15,17,26-27,33H,4,16,18-19H2,1-3H3,(H3,31,32)(H,34,36)
InChIKeyOQJURZKRDWJLCU-UHFFFAOYSA-N
XLogP4.29
TPSA117.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.29
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'}

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Related Compounds

methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
CID 20708061
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 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
N-[(E)-4-[(3-carbamimidoylphenyl)methyl]-5-methoxy-1-phenylpent-1-en-3-yl]-4-phenylbenzamide
CID 20708219
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
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
CID 20708047
methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate
CID 20708090

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate?
The IUPAC name of methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate (CID 89134934) is methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate.
What is the SMILES notation for methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate?
The canonical SMILES for methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate is [H]/N=C(\N)c1cccc(CC(CC(=O)OC)C(CC)NC(=O)c2ccc(-c3cccc(CNC)c3)cc2)c1.
What is the InChIKey of methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate?
The InChIKey is OQJURZKRDWJLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-4-27(26(18-28(35)37-3)16-20-7-5-10-25(15-20)29(31)32)34-30(36)23-13-11-22(12-14-23)24-9-6-8-21(17-24)19-33-2/h5-15,17,26-27,33H,4,16,18-19H2,1-3H3,(H3,31,32)(H,34,36).
What are the key properties of methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate?
methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate has a molecular weight of 500.64 g/mol, XLogP of 4.29, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate is sourced from PubChem (CID 89134934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).