methyl 3-[2-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]propyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]propanoate

C29H34FN5O4 — CID 123695733

About methyl 3-[2-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]propyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]propanoate

methyl 3-[2-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]propyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]propanoate (PubChem CID 123695733) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is methyl 3-[2-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]propyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]propyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]propanoate
• PubChem CID: 123695733
• Molecular Formula: C29H34FN5O4
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.26
• IUPAC Name: methyl 3-[2-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]propyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]propanoate
• SMILES: [H]/N=C(\c1ccnc(C)c1)c1cc(C(=O)NC(C)CN(CCC(=O)OC)Cc2c(F)cccc2OC)ccc1N
• InChI: InChI=1S/C29H34FN5O4/c1-18-14-20(10-12-33-18)28(32)22-15-21(8-9-25(22)31)29(37)34-19(2)16-35(13-11-27(36)39-4)17-23-24(30)6-5-7-26(23)38-3/h5-10,12,14-15,19,32H,11,13,16-17,31H2,1-4H3,(H,34,37)/b32-28+
• InChIKey: HQBSAWODRPDTCU-VEWQFJOQSA-N
• XLogP: 3.72
• TPSA: 130.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]propyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]propanoate?

The IUPAC name of methyl 3-[2-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]propyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]propanoate (CID 123695733) is methyl 3-[2-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]propyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]propanoate.

What is the SMILES notation for methyl 3-[2-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]propyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]propanoate?

The canonical SMILES for methyl 3-[2-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]propyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]propanoate is [H]/N=C(\c1ccnc(C)c1)c1cc(C(=O)NC(C)CN(CCC(=O)OC)Cc2c(F)cccc2OC)ccc1N.

What is the InChIKey of methyl 3-[2-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]propyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]propanoate?

The InChIKey is HQBSAWODRPDTCU-VEWQFJOQSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-18-14-20(10-12-33-18)28(32)22-15-21(8-9-25(22)31)29(37)34-19(2)16-35(13-11-27(36)39-4)17-23-24(30)6-5-7-26(23)38-3/h5-10,12,14-15,19,32H,11,13,16-17,31H2,1-4H3,(H,34,37)/b32-28+.

What are the key properties of methyl 3-[2-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]propyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]propanoate?

methyl 3-[2-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]propyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]propanoate has a molecular weight of 535.62 g/mol, XLogP of 3.72, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[4-amino-3-(2-methylpyridine-4-carboximidoyl)benzoyl]amino]propyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]propanoate is sourced from PubChem (CID 123695733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).