2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate

C29H34ClN5O8 — CID 69349026

About 2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate

2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate (PubChem CID 69349026) has the molecular formula C29H34ClN5O8 and a molecular weight of 616.07 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
• PubChem CID: 69349026
• Molecular Formula: C29H34ClN5O8
• Molecular Weight: 616.07 g/mol
• Exact Mass: 615.21
• IUPAC Name: 2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
• SMILES: CC(=O)OCCOc1ccc(C(=O)N2CC(=O)N(CC(=O)NNC(=O)CCN3CCOCC3)Cc3ccccc32)c(Cl)c1
• InChI: InChI=1S/C29H34ClN5O8/c1-20(36)42-14-15-43-22-6-7-23(24(30)16-22)29(40)35-19-28(39)34(17-21-4-2-3-5-25(21)35)18-27(38)32-31-26(37)8-9-33-10-12-41-13-11-33/h2-7,16H,8-15,17-19H2,1H3,(H,31,37)(H,32,38)
• InChIKey: JKCATUYERGYPHO-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 146.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.07
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate?

The IUPAC name of 2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate (CID 69349026) is 2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate.

What is the SMILES notation for 2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate?

The canonical SMILES for 2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate is CC(=O)OCCOc1ccc(C(=O)N2CC(=O)N(CC(=O)NNC(=O)CCN3CCOCC3)Cc3ccccc32)c(Cl)c1.

What is the InChIKey of 2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate?

The InChIKey is JKCATUYERGYPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O8/c1-20(36)42-14-15-43-22-6-7-23(24(30)16-22)29(40)35-19-28(39)34(17-21-4-2-3-5-25(21)35)18-27(38)32-31-26(37)8-9-33-10-12-41-13-11-33/h2-7,16H,8-15,17-19H2,1H3,(H,31,37)(H,32,38).

What are the key properties of 2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate?

2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate has a molecular weight of 616.07 g/mol, XLogP of 1.14, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate is sourced from PubChem (CID 69349026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).