ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate

C24H28N2O6S2 — CID 58451974

About ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate

ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate (PubChem CID 58451974) has the molecular formula C24H28N2O6S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
• PubChem CID: 58451974
• Molecular Formula: C24H28N2O6S2
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.14
• IUPAC Name: ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
• SMILES: CCOC(=O)C(CS)NC(=O)c1ccc(-c2ccc(C(=O)NC(CS)C(=O)OCC)cc2)cc1
• InChI: InChI=1S/C24H28N2O6S2/c1-3-31-23(29)19(13-33)25-21(27)17-9-5-15(6-10-17)16-7-11-18(12-8-16)22(28)26-20(14-34)24(30)32-4-2/h5-12,19-20,33-34H,3-4,13-14H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: YOJFUHGEBQTITL-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 110.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate?

The IUPAC name of ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate (CID 58451974) is ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate.

What is the SMILES notation for ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate?

The canonical SMILES for ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate is CCOC(=O)C(CS)NC(=O)c1ccc(-c2ccc(C(=O)NC(CS)C(=O)OCC)cc2)cc1.

What is the InChIKey of ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate?

The InChIKey is YOJFUHGEBQTITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S2/c1-3-31-23(29)19(13-33)25-21(27)17-9-5-15(6-10-17)16-7-11-18(12-8-16)22(28)26-20(14-34)24(30)32-4-2/h5-12,19-20,33-34H,3-4,13-14H2,1-2H3,(H,25,27)(H,26,28).

What are the key properties of ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate?

ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate has a molecular weight of 504.63 g/mol, XLogP of 2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 58451974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).