tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate

C33H39ClN4O7S — CID 18465693

About tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate

tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate (PubChem CID 18465693) has the molecular formula C33H39ClN4O7S and a molecular weight of 671.22 g/mol. Its IUPAC name is tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate
• PubChem CID: 18465693
• Molecular Formula: C33H39ClN4O7S
• Molecular Weight: 671.22 g/mol
• Exact Mass: 670.22
• IUPAC Name: tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3ccccc3)C(=O)N12)C(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C33H39ClN4O7S/c1-33(2,3)45-29(41)18-25(27(39)20-46-19-22-12-7-8-13-23(22)34)36-31(43)26-14-9-17-37-28(40)16-15-24(32(44)38(26)37)35-30(42)21-10-5-4-6-11-21/h4-8,10-13,24-26H,9,14-20H2,1-3H3,(H,35,42)(H,36,43)
• InChIKey: FRKYWEJOXKWPLJ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.22
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate?

The IUPAC name of tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate (CID 18465693) is tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate.

What is the SMILES notation for tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate?

The canonical SMILES for tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate is CC(C)(C)OC(=O)CC(NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3ccccc3)C(=O)N12)C(=O)CSCc1ccccc1Cl.

What is the InChIKey of tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate?

The InChIKey is FRKYWEJOXKWPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN4O7S/c1-33(2,3)45-29(41)18-25(27(39)20-46-19-22-12-7-8-13-23(22)34)36-31(43)26-14-9-17-37-28(40)16-15-24(32(44)38(26)37)35-30(42)21-10-5-4-6-11-21/h4-8,10-13,24-26H,9,14-20H2,1-3H3,(H,35,42)(H,36,43).

What are the key properties of tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate?

tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate has a molecular weight of 671.22 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate is sourced from PubChem (CID 18465693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).