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

C25H26N6O6 — CID 146365695

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

methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate (PubChem CID 146365695) has the molecular formula C25H26N6O6 and a molecular weight of 506.52 g/mol. Its IUPAC name is methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate
• PubChem CID: 146365695
• Molecular Formula: C25H26N6O6
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.19
• IUPAC Name: methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate
• SMILES: [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3O)C(=O)OC)C2)cc1
• InChI: InChI=1S/C25H26N6O6/c1-36-25(35)19(30-24(34)21-22(33)16-4-2-3-5-17(16)29-21)12-28-20(32)11-15-10-18(31-37-15)13-6-8-14(9-7-13)23(26)27/h2-9,15,19,29,33H,10-12H2,1H3,(H3,26,27)(H,28,32)(H,30,34)
• InChIKey: LDNDEEWPSDCDGU-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 191.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate?

The IUPAC name of methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate (CID 146365695) is methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]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-hydroxy-1H-indole-2-carbonyl)amino]propanoate?

The canonical SMILES for methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3O)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-hydroxy-1H-indole-2-carbonyl)amino]propanoate?

The InChIKey is LDNDEEWPSDCDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O6/c1-36-25(35)19(30-24(34)21-22(33)16-4-2-3-5-17(16)29-21)12-28-20(32)11-15-10-18(31-37-15)13-6-8-14(9-7-13)23(26)27/h2-9,15,19,29,33H,10-12H2,1H3,(H3,26,27)(H,28,32)(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-hydroxy-1H-indole-2-carbonyl)amino]propanoate?

methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate has a molecular weight of 506.52 g/mol, XLogP of 1.13, 9 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-hydroxy-1H-indole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 146365695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).