[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C23H23ClN4O8 — CID 124579826

About [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579826) has the molecular formula C23H23ClN4O8 and a molecular weight of 518.91 g/mol. Its IUPAC name is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 124579826
• Molecular Formula: C23H23ClN4O8
• Molecular Weight: 518.91 g/mol
• Exact Mass: 518.12
• IUPAC Name: [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• SMILES: COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccc(Cl)cc3)CC2=O)cc1OC
• InChI: InChI=1S/C23H23ClN4O8/c1-34-17-8-5-14(9-18(17)35-2)22(32)27-28-11-15(10-20(28)30)23(33)36-12-19(29)25-26-21(31)13-3-6-16(24)7-4-13/h3-9,15H,10-12H2,1-2H3,(H,25,29)(H,26,31)(H,27,32)/t15-/m0/s1
• InChIKey: XQNSRTHTHQWXCQ-HNNXBMFYSA-N
• XLogP: 0.85
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.91
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124579826) is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccc(Cl)cc3)CC2=O)cc1OC.

What is the InChIKey of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is XQNSRTHTHQWXCQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23ClN4O8/c1-34-17-8-5-14(9-18(17)35-2)22(32)27-28-11-15(10-20(28)30)23(33)36-12-19(29)25-26-21(31)13-3-6-16(24)7-4-13/h3-9,15H,10-12H2,1-2H3,(H,25,29)(H,26,31)(H,27,32)/t15-/m0/s1.

What are the key properties of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 518.91 g/mol, XLogP of 0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).