1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid

C29H26N2O7S — CID 88670756

About 1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid

1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid (PubChem CID 88670756) has the molecular formula C29H26N2O7S and a molecular weight of 546.60 g/mol. Its IUPAC name is 1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid.

Molecular Properties

• Compound Name: 1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid
• PubChem CID: 88670756
• Molecular Formula: C29H26N2O7S
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.15
• IUPAC Name: 1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid
• SMILES: CC(C=O)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)c2ccc(C)cc2)C1S(=O)O
• InChI: InChI=1S/C29H26N2O7S/c1-18-13-15-22(16-14-18)26(33)30-23-27(34)31(28(23)39(36)37)24(19(2)17-32)29(35)38-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17,23,25,28H,1-2H3,(H,30,33)(H,36,37)
• InChIKey: MUCJBFWZORUZCC-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid?

The IUPAC name of 1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid (CID 88670756) is 1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid.

What is the SMILES notation for 1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid?

The canonical SMILES for 1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid is CC(C=O)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)c2ccc(C)cc2)C1S(=O)O.

What is the InChIKey of 1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid?

The InChIKey is MUCJBFWZORUZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O7S/c1-18-13-15-22(16-14-18)26(33)30-23-27(34)31(28(23)39(36)37)24(19(2)17-32)29(35)38-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17,23,25,28H,1-2H3,(H,30,33)(H,36,37).

What are the key properties of 1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid?

1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid has a molecular weight of 546.60 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid is sourced from PubChem (CID 88670756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).