methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate

C36H55N2O8PS — CID 88599986

About methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate

methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate (PubChem CID 88599986) has the molecular formula C36H55N2O8PS and a molecular weight of 706.88 g/mol. Its IUPAC name is methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate
• PubChem CID: 88599986
• Molecular Formula: C36H55N2O8PS
• Molecular Weight: 706.88 g/mol
• Exact Mass: 706.34
• IUPAC Name: methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate
• SMILES: CCCCP(CCCC)(CCCC)=C(C(=O)OC(C)(C)C)N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@H]1SCC(=O)C1CC1C(=O)OC
• InChI: InChI=1S/C36H55N2O8PS/c1-8-11-19-47(20-12-9-2,21-13-10-3)32(35(43)46-36(4,5)6)38-31(41)30(37-29(40)23-45-25-17-15-14-16-18-25)33(38)48-24-28(39)26-22-27(26)34(42)44-7/h14-18,26-27,30,33H,8-13,19-24H2,1-7H3,(H,37,40)/t26?,27?,30-,33-/m1/s1
• InChIKey: QAXKURLLSKECRJ-TWARTSCXSA-N
• XLogP: 5.72
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.88
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate (CID 88599986) is methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate is CCCCP(CCCC)(CCCC)=C(C(=O)OC(C)(C)C)N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@H]1SCC(=O)C1CC1C(=O)OC.

What is the InChIKey of methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate?

The InChIKey is QAXKURLLSKECRJ-TWARTSCXSA-N. The full InChI is InChI=1S/C36H55N2O8PS/c1-8-11-19-47(20-12-9-2,21-13-10-3)32(35(43)46-36(4,5)6)38-31(41)30(37-29(40)23-45-25-17-15-14-16-18-25)33(38)48-24-28(39)26-22-27(26)34(42)44-7/h14-18,26-27,30,33H,8-13,19-24H2,1-7H3,(H,37,40)/t26?,27?,30-,33-/m1/s1.

What are the key properties of methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate?

methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate has a molecular weight of 706.88 g/mol, XLogP of 5.72, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 88599986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).