methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate

C23H25N5O3 — CID 20708047

IUPACmethyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3cnc[nH]3)cc2)c1
InChIInChI=1S/C23H25N5O3/c1-14(19(23(30)31-2)11-15-4-3-5-18(10-15)21(24)25)28-22(29)17-8-6-16(7-9-17)20-12-26-13-27-20/h3-10,12-14,19H,11H2,1-2H3,(H3,24,25)(H,26,27)(H,28,29)
InChIKeyZUQNNGDCZDYLMV-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.51
Rot. Bonds8

About methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate

methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate (PubChem CID 20708047) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
PubChem CID20708047
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Namemethyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3cnc[nH]3)cc2)c1
InChIInChI=1S/C23H25N5O3/c1-14(19(23(30)31-2)11-15-4-3-5-18(10-15)21(24)25)28-22(29)17-8-6-16(7-9-17)20-12-26-13-27-20/h3-10,12-14,19H,11H2,1-2H3,(H3,24,25)(H,26,27)(H,28,29)
InChIKeyZUQNNGDCZDYLMV-UHFFFAOYSA-N
XLogP2.51
TPSA133.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.51
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 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
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
[amino-[3-[2-methoxycarbonyl-3-[(4-pyridin-4-ylbenzoyl)amino]butyl]phenyl]methylidene]azanium
CID 59383588
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 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate
CID 20708209
methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10530789
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate
CID 20708033
methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate
CID 20708090
methyl (2R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate
CID 54166335

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate?
The IUPAC name of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate (CID 20708047) is methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate?
The canonical SMILES for methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate is [H]/N=C(\N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3cnc[nH]3)cc2)c1.
What is the InChIKey of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate?
The InChIKey is ZUQNNGDCZDYLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-14(19(23(30)31-2)11-15-4-3-5-18(10-15)21(24)25)28-22(29)17-8-6-16(7-9-17)20-12-26-13-27-20/h3-10,12-14,19H,11H2,1-2H3,(H3,24,25)(H,26,27)(H,28,29).
What are the key properties of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate?
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate has a molecular weight of 419.49 g/mol, XLogP of 2.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate is sourced from PubChem (CID 20708047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).