benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate

C40H44N4O11 — CID 67221646

About benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate

benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate (PubChem CID 67221646) has the molecular formula C40H44N4O11 and a molecular weight of 756.81 g/mol. Its IUPAC name is benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate.

Molecular Properties

• Compound Name: benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
• PubChem CID: 67221646
• Molecular Formula: C40H44N4O11
• Molecular Weight: 756.81 g/mol
• Exact Mass: 756.30
• IUPAC Name: benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
• SMILES: CC(=O)O[C@@H](C(=O)Nc1ccc(C#N)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1)C1OCCN(c2cccc(C(=O)OCc3ccccc3)c2)C1=O
• InChI: InChI=1S/C40H44N4O11/c1-25(45)53-32(33-35(47)43(18-19-51-33)31-15-11-14-27(21-31)36(48)52-24-26-12-9-8-10-13-26)34(46)42-30-17-16-28(22-41)29(20-30)23-44(37(49)54-39(2,3)4)38(50)55-40(5,6)7/h8-17,20-21,32-33H,18-19,23-24H2,1-7H3,(H,42,46)/t32-,33?/m1/s1
• InChIKey: LBVVOABTKLKHPU-KWRHIPAJSA-N
• XLogP: 5.89
• TPSA: 190.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.81
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate?

The IUPAC name of benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate (CID 67221646) is benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate.

What is the SMILES notation for benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate?

The canonical SMILES for benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate is CC(=O)O[C@@H](C(=O)Nc1ccc(C#N)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1)C1OCCN(c2cccc(C(=O)OCc3ccccc3)c2)C1=O.

What is the InChIKey of benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate?

The InChIKey is LBVVOABTKLKHPU-KWRHIPAJSA-N. The full InChI is InChI=1S/C40H44N4O11/c1-25(45)53-32(33-35(47)43(18-19-51-33)31-15-11-14-27(21-31)36(48)52-24-26-12-9-8-10-13-26)34(46)42-30-17-16-28(22-41)29(20-30)23-44(37(49)54-39(2,3)4)38(50)55-40(5,6)7/h8-17,20-21,32-33H,18-19,23-24H2,1-7H3,(H,42,46)/t32-,33?/m1/s1.

What are the key properties of benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate?

benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate has a molecular weight of 756.81 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate is sourced from PubChem (CID 67221646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).