ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate

C33H39N3O5S — CID 59879879

About ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate

ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate (PubChem CID 59879879) has the molecular formula C33H39N3O5S and a molecular weight of 589.76 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
• PubChem CID: 59879879
• Molecular Formula: C33H39N3O5S
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.26
• IUPAC Name: ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
• SMILES: CCOC(=O)c1cc(C(=O)NCC(C)C)ccc1-c1ccccc1CSc1ccc(C(N)=NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C33H39N3O5S/c1-7-40-31(38)28-18-23(30(37)35-19-21(2)3)14-17-27(28)26-11-9-8-10-24(26)20-42-25-15-12-22(13-16-25)29(34)36-32(39)41-33(4,5)6/h8-18,21H,7,19-20H2,1-6H3,(H,35,37)(H2,34,36,39)
• InChIKey: JGCKBFQQLUIYOZ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 120.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?

The IUPAC name of ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate (CID 59879879) is ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate.

What is the SMILES notation for ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?

The canonical SMILES for ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate is CCOC(=O)c1cc(C(=O)NCC(C)C)ccc1-c1ccccc1CSc1ccc(C(N)=NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?

The InChIKey is JGCKBFQQLUIYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5S/c1-7-40-31(38)28-18-23(30(37)35-19-21(2)3)14-17-27(28)26-11-9-8-10-24(26)20-42-25-15-12-22(13-16-25)29(34)36-32(39)41-33(4,5)6/h8-18,21H,7,19-20H2,1-6H3,(H,35,37)(H2,34,36,39).

What are the key properties of ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?

ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate has a molecular weight of 589.76 g/mol, XLogP of 6.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate is sourced from PubChem (CID 59879879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).