methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate

C23H22Cl4N2O6S — CID 70122341

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate (PubChem CID 70122341) has the molecular formula C23H22Cl4N2O6S and a molecular weight of 596.32 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate
• PubChem CID: 70122341
• Molecular Formula: C23H22Cl4N2O6S
• Molecular Weight: 596.32 g/mol
• Exact Mass: 594.00
• IUPAC Name: methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate
• SMILES: COC(=O)[C@H](CCSC[C@@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)OC)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C23H22Cl4N2O6S/c1-34-22(32)16(28-20(30)18-12(24)5-3-6-13(18)25)9-10-36-11-17(23(33)35-2)29-21(31)19-14(26)7-4-8-15(19)27/h3-8,16-17H,9-11H2,1-2H3,(H,28,30)(H,29,31)/t16-,17+/m0/s1
• InChIKey: FJZYEKAHMDNXGS-DLBZAZTESA-N
• XLogP: 4.67
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.32
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate?

The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate (CID 70122341) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate.

What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate?

The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate is COC(=O)[C@H](CCSC[C@@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)OC)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate?

The InChIKey is FJZYEKAHMDNXGS-DLBZAZTESA-N. The full InChI is InChI=1S/C23H22Cl4N2O6S/c1-34-22(32)16(28-20(30)18-12(24)5-3-6-13(18)25)9-10-36-11-17(23(33)35-2)29-21(31)19-14(26)7-4-8-15(19)27/h3-8,16-17H,9-11H2,1-2H3,(H,28,30)(H,29,31)/t16-,17+/m0/s1.

What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate?

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate has a molecular weight of 596.32 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate is sourced from PubChem (CID 70122341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).