[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate

C28H32N2O8S2 — CID 89132948

About [2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate

[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate (PubChem CID 89132948) has the molecular formula C28H32N2O8S2 and a molecular weight of 588.70 g/mol. Its IUPAC name is [2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate.

Molecular Properties

• Compound Name: [2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate
• PubChem CID: 89132948
• Molecular Formula: C28H32N2O8S2
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.16
• IUPAC Name: [2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate
• SMILES: C/C=C(/C)NC(CS)C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)SCC(NC(C)=O)C(=O)OCC
• InChI: InChI=1S/C28H32N2O8S2/c1-5-17(3)29-21(15-39)27(34)38-23-13-9-7-11-19(23)25(32)37-24-14-10-8-12-20(24)28(35)40-16-22(30-18(4)31)26(33)36-6-2/h5,7-14,21-22,29,39H,6,15-16H2,1-4H3,(H,30,31)/b17-5-
• InChIKey: INRVDMKOUMNSGM-ZWSORDCHSA-N
• XLogP: 3.56
• TPSA: 137.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate?

The IUPAC name of [2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate (CID 89132948) is [2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate.

What is the SMILES notation for [2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate?

The canonical SMILES for [2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate is C/C=C(/C)NC(CS)C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)SCC(NC(C)=O)C(=O)OCC.

What is the InChIKey of [2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate?

The InChIKey is INRVDMKOUMNSGM-ZWSORDCHSA-N. The full InChI is InChI=1S/C28H32N2O8S2/c1-5-17(3)29-21(15-39)27(34)38-23-13-9-7-11-19(23)25(32)37-24-14-10-8-12-20(24)28(35)40-16-22(30-18(4)31)26(33)36-6-2/h5,7-14,21-22,29,39H,6,15-16H2,1-4H3,(H,30,31)/b17-5-.

What are the key properties of [2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate?

[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate has a molecular weight of 588.70 g/mol, XLogP of 3.56, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate is sourced from PubChem (CID 89132948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).