[3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate

C27H34N2O12 — CID 139530551

About [3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate

[3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate (PubChem CID 139530551) has the molecular formula C27H34N2O12 and a molecular weight of 578.57 g/mol. Its IUPAC name is [3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate
• PubChem CID: 139530551
• Molecular Formula: C27H34N2O12
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.21
• IUPAC Name: [3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)OCC(COC(C)=O)OC(=O)NCc1cccc(CNC(=O)OC(COC(C)=O)COC(=O)C(=C)C)c1
• InChI: InChI=1S/C27H34N2O12/c1-6-24(32)38-15-22(13-36-18(4)30)40-26(34)28-11-20-8-7-9-21(10-20)12-29-27(35)41-23(14-37-19(5)31)16-39-25(33)17(2)3/h6-10,22-23H,1-2,11-16H2,3-5H3,(H,28,34)(H,29,35)
• InChIKey: BAQXGPHDCPIUGO-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 181.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate?

The IUPAC name of [3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate (CID 139530551) is [3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate is C=CC(=O)OCC(COC(C)=O)OC(=O)NCc1cccc(CNC(=O)OC(COC(C)=O)COC(=O)C(=C)C)c1.

What is the InChIKey of [3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate?

The InChIKey is BAQXGPHDCPIUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O12/c1-6-24(32)38-15-22(13-36-18(4)30)40-26(34)28-11-20-8-7-9-21(10-20)12-29-27(35)41-23(14-37-19(5)31)16-39-25(33)17(2)3/h6-10,22-23H,1-2,11-16H2,3-5H3,(H,28,34)(H,29,35).

What are the key properties of [3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate?

[3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate has a molecular weight of 578.57 g/mol, XLogP of 1.85, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139530551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).