N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide

C26H31N7O2 — CID 142097195

IUPACN-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CCn2c(-c3cc(N)cc(N)c3)ccc(NC3CCC3)c2=O)cc1
InChIInChI=1S/C26H31N7O2/c27-19-12-18(13-20(28)14-19)23-9-8-22(32-21-2-1-3-21)26(35)33(23)11-10-24(34)31-15-16-4-6-17(7-5-16)25(29)30/h4-9,12-14,21,32H,1-3,10-11,15,27-28H2,(H3,29,30)(H,31,34)
InChIKeyXJVJVDCPGJXTPM-UHFFFAOYSA-N
MW473.58 g/mol
LogP2.63
Rot. Bonds9

About N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide

N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide (PubChem CID 142097195) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide
PubChem CID142097195
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CCn2c(-c3cc(N)cc(N)c3)ccc(NC3CCC3)c2=O)cc1
InChIInChI=1S/C26H31N7O2/c27-19-12-18(13-20(28)14-19)23-9-8-22(32-21-2-1-3-21)26(35)33(23)11-10-24(34)31-15-16-4-6-17(7-5-16)25(29)30/h4-9,12-14,21,32H,1-3,10-11,15,27-28H2,(H3,29,30)(H,31,34)
InChIKeyXJVJVDCPGJXTPM-UHFFFAOYSA-N
XLogP2.63
TPSA165.04 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 52.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide 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

2-[6-(3-aminophenyl)-3-(2,2-dimethylhydrazinyl)-2-oxo-1-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10181307
N-[(4-carbamimidoylphenyl)methyl]-2-[3-(cyclobutylamino)-2-oxo-5-pyridin-3-yl-1-pyridinyl]acetamide
CID 20765797
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid
CID 70098762
2-[3-amino-6-[3-amino-5-(1-hydroxyethyl)phenyl]-2-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;formaldehyde
CID 142232633
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 10896304
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide
CID 10939772
2-[3-(3-aminophenyl)-6-cyclobutylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10160723
acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 158005359
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 157383276
(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124583849
2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 159144937

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide (CID 142097195) is N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide is [H]/N=C(\N)c1ccc(CNC(=O)CCn2c(-c3cc(N)cc(N)c3)ccc(NC3CCC3)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide?
The InChIKey is XJVJVDCPGJXTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c27-19-12-18(13-20(28)14-19)23-9-8-22(32-21-2-1-3-21)26(35)33(23)11-10-24(34)31-15-16-4-6-17(7-5-16)25(29)30/h4-9,12-14,21,32H,1-3,10-11,15,27-28H2,(H3,29,30)(H,31,34).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide?
N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide has a molecular weight of 473.58 g/mol, XLogP of 2.63, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-3-[3-(cyclobutylamino)-6-(3,5-diaminophenyl)-2-oxo-1-pyridinyl]propanamide is sourced from PubChem (CID 142097195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).