3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate

C32H40N2O10 — CID 118331563

About 3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate

3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate (PubChem CID 118331563) has the molecular formula C32H40N2O10 and a molecular weight of 612.68 g/mol. Its IUPAC name is 3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate
• PubChem CID: 118331563
• Molecular Formula: C32H40N2O10
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.27
• IUPAC Name: 3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCNC(=O)OCc1cccc(OCC(COc2ccccc2)OC(=O)NCCCOC(=O)C(=C)C)c1
• InChI: InChI=1S/C32H40N2O10/c1-23(2)29(35)39-17-9-15-33-31(37)43-20-25-11-8-14-27(19-25)42-22-28(21-41-26-12-6-5-7-13-26)44-32(38)34-16-10-18-40-30(36)24(3)4/h5-8,11-14,19,28H,1,3,9-10,15-18,20-22H2,2,4H3,(H,33,37)(H,34,38)
• InChIKey: CIPBSOWFIQZPPX-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate (CID 118331563) is 3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCNC(=O)OCc1cccc(OCC(COc2ccccc2)OC(=O)NCCCOC(=O)C(=C)C)c1.

What is the InChIKey of 3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate?

The InChIKey is CIPBSOWFIQZPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O10/c1-23(2)29(35)39-17-9-15-33-31(37)43-20-25-11-8-14-27(19-25)42-22-28(21-41-26-12-6-5-7-13-26)44-32(38)34-16-10-18-40-30(36)24(3)4/h5-8,11-14,19,28H,1,3,9-10,15-18,20-22H2,2,4H3,(H,33,37)(H,34,38).

What are the key properties of 3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate?

3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate has a molecular weight of 612.68 g/mol, XLogP of 4.48, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 118331563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).