ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate

C36H44N4O12 — CID 58290239

About ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate

ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate (PubChem CID 58290239) has the molecular formula C36H44N4O12 and a molecular weight of 724.76 g/mol. Its IUPAC name is ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate
• PubChem CID: 58290239
• Molecular Formula: C36H44N4O12
• Molecular Weight: 724.76 g/mol
• Exact Mass: 724.30
• IUPAC Name: ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate
• SMILES: [C-]#[N+]c1ccc(NC(=O)[C@H](OC(C)=O)[C@H]2OCCN(c3cccc(OCC(=O)OCC)c3)C2=O)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H44N4O12/c1-10-47-28(42)21-49-26-13-11-12-25(19-26)39-16-17-48-30(32(39)44)29(50-22(2)41)31(43)38-24-14-15-27(37-9)23(18-24)20-40(33(45)51-35(3,4)5)34(46)52-36(6,7)8/h11-15,18-19,29-30H,10,16-17,20-21H2,1-8H3,(H,38,43)/t29-,30-/m1/s1
• InChIKey: MLFRVZQISCJKEB-LOYHVIPDSA-N
• XLogP: 5.15
• TPSA: 180.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.76
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate?

The IUPAC name of ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate (CID 58290239) is ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate is [C-]#[N+]c1ccc(NC(=O)[C@H](OC(C)=O)[C@H]2OCCN(c3cccc(OCC(=O)OCC)c3)C2=O)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate?

The InChIKey is MLFRVZQISCJKEB-LOYHVIPDSA-N. The full InChI is InChI=1S/C36H44N4O12/c1-10-47-28(42)21-49-26-13-11-12-25(19-26)39-16-17-48-30(32(39)44)29(50-22(2)41)31(43)38-24-14-15-27(37-9)23(18-24)20-40(33(45)51-35(3,4)5)34(46)52-36(6,7)8/h11-15,18-19,29-30H,10,16-17,20-21H2,1-8H3,(H,38,43)/t29-,30-/m1/s1.

What are the key properties of ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate?

ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate has a molecular weight of 724.76 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate is sourced from PubChem (CID 58290239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).