methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indol-2-yl]methylamino]propanoate

C26H30N6O5 — CID 146365709

About methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indol-2-yl]methylamino]propanoate

methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indol-2-yl]methylamino]propanoate (PubChem CID 146365709) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indol-2-yl]methylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indol-2-yl]methylamino]propanoate
• PubChem CID: 146365709
• Molecular Formula: C26H30N6O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.23
• IUPAC Name: methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indol-2-yl]methylamino]propanoate
• SMILES: [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NCc3[nH]c4ccccc4c3CO)C(=O)OC)C2)cc1
• InChI: InChI=1S/C26H30N6O5/c1-36-26(35)23(29-12-22-19(14-33)18-4-2-3-5-20(18)31-22)13-30-24(34)11-17-10-21(32-37-17)15-6-8-16(9-7-15)25(27)28/h2-9,17,23,29,31,33H,10-14H2,1H3,(H3,27,28)(H,30,34)
• InChIKey: ILNHPGACPLAVAC-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 174.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indol-2-yl]methylamino]propanoate?

The IUPAC name of methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indol-2-yl]methylamino]propanoate (CID 146365709) is methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indol-2-yl]methylamino]propanoate.

What is the SMILES notation for methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indol-2-yl]methylamino]propanoate?

The canonical SMILES for methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indol-2-yl]methylamino]propanoate is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NCc3[nH]c4ccccc4c3CO)C(=O)OC)C2)cc1.

What is the InChIKey of methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indol-2-yl]methylamino]propanoate?

The InChIKey is ILNHPGACPLAVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-36-26(35)23(29-12-22-19(14-33)18-4-2-3-5-20(18)31-22)13-30-24(34)11-17-10-21(32-37-17)15-6-8-16(9-7-15)25(27)28/h2-9,17,23,29,31,33H,10-14H2,1H3,(H3,27,28)(H,30,34).

What are the key properties of methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indol-2-yl]methylamino]propanoate?

methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indol-2-yl]methylamino]propanoate has a molecular weight of 506.56 g/mol, XLogP of 1.27, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(hydroxymethyl)-1H-indol-2-yl]methylamino]propanoate is sourced from PubChem (CID 146365709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).