methyl 3-[[2-[3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate

C26H29FN6O5 — CID 153402523

About methyl 3-[[2-[3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate

methyl 3-[[2-[3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate (PubChem CID 153402523) has the molecular formula C26H29FN6O5 and a molecular weight of 524.55 g/mol. Its IUPAC name is methyl 3-[[2-[3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate
• PubChem CID: 153402523
• Molecular Formula: C26H29FN6O5
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.22
• IUPAC Name: methyl 3-[[2-[3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate
• SMILES: [H]/N=C(\N)c1ccc(C2CC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3F)C(=O)OC)ON2C)cc1
• InChI: InChI=1S/C26H29FN6O5/c1-33-20(14-7-9-15(10-8-14)24(28)29)11-16(38-33)12-21(34)30-13-19(26(36)37-2)32-25(35)23-22(27)17-5-3-4-6-18(17)31-23/h3-10,16,19-20,31H,11-13H2,1-2H3,(H3,28,29)(H,30,34)(H,32,35)
• InChIKey: UNGNJIWZELABKL-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 162.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate?

The IUPAC name of methyl 3-[[2-[3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate (CID 153402523) is methyl 3-[[2-[3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate.

What is the SMILES notation for methyl 3-[[2-[3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate?

The canonical SMILES for methyl 3-[[2-[3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate is [H]/N=C(\N)c1ccc(C2CC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3F)C(=O)OC)ON2C)cc1.

What is the InChIKey of methyl 3-[[2-[3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate?

The InChIKey is UNGNJIWZELABKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O5/c1-33-20(14-7-9-15(10-8-14)24(28)29)11-16(38-33)12-21(34)30-13-19(26(36)37-2)32-25(35)23-22(27)17-5-3-4-6-18(17)31-23/h3-10,16,19-20,31H,11-13H2,1-2H3,(H3,28,29)(H,30,34)(H,32,35).

What are the key properties of methyl 3-[[2-[3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate?

methyl 3-[[2-[3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate has a molecular weight of 524.55 g/mol, XLogP of 1.75, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 153402523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).