benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate

C34H34N4O6S — CID 123433982

About benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate

benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate (PubChem CID 123433982) has the molecular formula C34H34N4O6S and a molecular weight of 626.74 g/mol. Its IUPAC name is benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate
• PubChem CID: 123433982
• Molecular Formula: C34H34N4O6S
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.22
• IUPAC Name: benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ncc(CC2C(=O)N(C(=O)NC(c3ccccc3)c3ccccc3)C2C(=O)OCc2ccccc2)s1
• InChI: InChI=1S/C34H34N4O6S/c1-34(2,3)44-33(42)37-31-35-20-25(45-31)19-26-28(30(40)43-21-22-13-7-4-8-14-22)38(29(26)39)32(41)36-27(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20,26-28H,19,21H2,1-3H3,(H,36,41)(H,35,37,42)
• InChIKey: LZTYZQNZIXCTNF-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate?

The IUPAC name of benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate (CID 123433982) is benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate.

What is the SMILES notation for benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate?

The canonical SMILES for benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate is CC(C)(C)OC(=O)Nc1ncc(CC2C(=O)N(C(=O)NC(c3ccccc3)c3ccccc3)C2C(=O)OCc2ccccc2)s1.

What is the InChIKey of benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate?

The InChIKey is LZTYZQNZIXCTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O6S/c1-34(2,3)44-33(42)37-31-35-20-25(45-31)19-26-28(30(40)43-21-22-13-7-4-8-14-22)38(29(26)39)32(41)36-27(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20,26-28H,19,21H2,1-3H3,(H,36,41)(H,35,37,42).

What are the key properties of benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate?

benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 626.74 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 123433982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).