benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate

C33H32N4O6 — CID 10627063

About benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate

benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate (PubChem CID 10627063) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate.

Molecular Properties

• Compound Name: benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate
• PubChem CID: 10627063
• Molecular Formula: C33H32N4O6
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.23
• IUPAC Name: benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate
• SMILES: CC(C)c1ccc(C(=O)Nc2cc(OCC(=O)OCc3ccccc3)ccc2NC(=O)c2cccc(/C(N)=N\O)c2)cc1
• InChI: InChI=1S/C33H32N4O6/c1-21(2)23-11-13-24(14-12-23)32(39)36-29-18-27(42-20-30(38)43-19-22-7-4-3-5-8-22)15-16-28(29)35-33(40)26-10-6-9-25(17-26)31(34)37-41/h3-18,21,41H,19-20H2,1-2H3,(H2,34,37)(H,35,40)(H,36,39)
• InChIKey: TYXOKOMTNNSGFS-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 152.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate?

The IUPAC name of benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate (CID 10627063) is benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate.

What is the SMILES notation for benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate?

The canonical SMILES for benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate is CC(C)c1ccc(C(=O)Nc2cc(OCC(=O)OCc3ccccc3)ccc2NC(=O)c2cccc(/C(N)=N\O)c2)cc1.

What is the InChIKey of benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate?

The InChIKey is TYXOKOMTNNSGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O6/c1-21(2)23-11-13-24(14-12-23)32(39)36-29-18-27(42-20-30(38)43-19-22-7-4-3-5-8-22)15-16-28(29)35-33(40)26-10-6-9-25(17-26)31(34)37-41/h3-18,21,41H,19-20H2,1-2H3,(H2,34,37)(H,35,40)(H,36,39).

What are the key properties of benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate?

benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate has a molecular weight of 580.64 g/mol, XLogP of 5.53, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate is sourced from PubChem (CID 10627063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).