N-[3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]-3-hydroxy-1H-indole-2-carboxamide

C25H28N6O6 — CID 153402594

About N-[3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]-3-hydroxy-1H-indole-2-carboxamide

N-[3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]-3-hydroxy-1H-indole-2-carboxamide (PubChem CID 153402594) has the molecular formula C25H28N6O6 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-[3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]-3-hydroxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]-3-hydroxy-1H-indole-2-carboxamide
• PubChem CID: 153402594
• Molecular Formula: C25H28N6O6
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.21
• IUPAC Name: N-[3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]-3-hydroxy-1H-indole-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3O)C(O)OC)C2)cc1
• InChI: InChI=1S/C25H28N6O6/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/h2-9,15,19,25,29,33,35H,10-12H2,1H3,(H3,26,27)(H,28,32)(H,30,34)
• InChIKey: QNXVBSCNQWHWDB-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 195.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 N-[3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]-3-hydroxy-1H-indole-2-carboxamide?

The IUPAC name of N-[3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]-3-hydroxy-1H-indole-2-carboxamide (CID 153402594) is N-[3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]-3-hydroxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]-3-hydroxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]-3-hydroxy-1H-indole-2-carboxamide 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 N-[3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]-3-hydroxy-1H-indole-2-carboxamide?

The InChIKey is QNXVBSCNQWHWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O6/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/h2-9,15,19,25,29,33,35H,10-12H2,1H3,(H3,26,27)(H,28,32)(H,30,34).

What are the key properties of N-[3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]-3-hydroxy-1H-indole-2-carboxamide?

N-[3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]-3-hydroxy-1H-indole-2-carboxamide has a molecular weight of 508.54 g/mol, XLogP of 0.92, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]-3-hydroxy-1H-indole-2-carboxamide is sourced from PubChem (CID 153402594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).