methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate

C23H27N5O6S — CID 10625235

About methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate

methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate (PubChem CID 10625235) has the molecular formula C23H27N5O6S and a molecular weight of 501.57 g/mol. Its IUPAC name is methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate
• PubChem CID: 10625235
• Molecular Formula: C23H27N5O6S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.17
• IUPAC Name: methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate
• SMILES: [H]/N=C(\N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3C)C(=O)OC)C2)cc1
• InChI: InChI=1S/C23H27N5O6S/c1-14-5-3-4-6-20(14)35(31,32)28-19(23(30)33-2)13-26-21(29)12-17-11-18(27-34-17)15-7-9-16(10-8-15)22(24)25/h3-10,17,19,28H,11-13H2,1-2H3,(H3,24,25)(H,26,29)/t17-,19+/m1/s1
• InChIKey: HHIBWSVNVOYNDC-MJGOQNOKSA-N
• XLogP: 0.80
• TPSA: 173.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
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 (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate (CID 10625235) is methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate is [H]/N=C(\N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3C)C(=O)OC)C2)cc1.

What is the InChIKey of methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate?

The InChIKey is HHIBWSVNVOYNDC-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H27N5O6S/c1-14-5-3-4-6-20(14)35(31,32)28-19(23(30)33-2)13-26-21(29)12-17-11-18(27-34-17)15-7-9-16(10-8-15)22(24)25/h3-10,17,19,28H,11-13H2,1-2H3,(H3,24,25)(H,26,29)/t17-,19+/m1/s1.

What are the key properties of methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate?

methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate has a molecular weight of 501.57 g/mol, XLogP of 0.80, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 10625235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).