ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate

C32H42N4O8 — CID 76612158

About ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate

ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate (PubChem CID 76612158) has the molecular formula C32H42N4O8 and a molecular weight of 610.71 g/mol. Its IUPAC name is ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate
• PubChem CID: 76612158
• Molecular Formula: C32H42N4O8
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.30
• IUPAC Name: ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate
• SMILES: CCOC(=O)CC1C(Cc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)NC(C)c1ccccc1
• InChI: InChI=1S/C32H42N4O8/c1-9-42-26(37)19-24-23(27(38)35(24)28(39)34-20(2)22-13-11-10-12-14-22)17-21-15-16-33-25(18-21)36(29(40)43-31(3,4)5)30(41)44-32(6,7)8/h10-16,18,20,23-24H,9,17,19H2,1-8H3,(H,34,39)
• InChIKey: TZWFNIXABNMXRO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 144.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate?

The IUPAC name of ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate (CID 76612158) is ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate.

What is the SMILES notation for ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate?

The canonical SMILES for ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate is CCOC(=O)CC1C(Cc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)NC(C)c1ccccc1.

What is the InChIKey of ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate?

The InChIKey is TZWFNIXABNMXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O8/c1-9-42-26(37)19-24-23(27(38)35(24)28(39)34-20(2)22-13-11-10-12-14-22)17-21-15-16-33-25(18-21)36(29(40)43-31(3,4)5)30(41)44-32(6,7)8/h10-16,18,20,23-24H,9,17,19H2,1-8H3,(H,34,39).

What are the key properties of ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate?

ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate has a molecular weight of 610.71 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate is sourced from PubChem (CID 76612158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).