dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate

C39H45N3O15 — CID 102004963

About dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate

dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate (PubChem CID 102004963) has the molecular formula C39H45N3O15 and a molecular weight of 795.79 g/mol. Its IUPAC name is dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
• PubChem CID: 102004963
• Molecular Formula: C39H45N3O15
• Molecular Weight: 795.79 g/mol
• Exact Mass: 795.29
• IUPAC Name: dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(OCCNC(=O)c2cc(OCCNC(=O)OC(C)(C)C)cc(C(=O)NCCOc3cc(C(=O)OC)cc(C(=O)OC)c3)c2)cc(C(=O)OC)c1
• InChI: InChI=1S/C39H45N3O15/c1-39(2,3)57-38(49)42-10-13-56-29-17-23(32(43)40-8-11-54-30-19-25(34(45)50-4)15-26(20-30)35(46)51-5)14-24(18-29)33(44)41-9-12-55-31-21-27(36(47)52-6)16-28(22-31)37(48)53-7/h14-22H,8-13H2,1-7H3,(H,40,43)(H,41,44)(H,42,49)
• InChIKey: MSSMNRWOHVPSLL-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 229.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.79
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate (CID 102004963) is dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OCCNC(=O)c2cc(OCCNC(=O)OC(C)(C)C)cc(C(=O)NCCOc3cc(C(=O)OC)cc(C(=O)OC)c3)c2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate?

The InChIKey is MSSMNRWOHVPSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O15/c1-39(2,3)57-38(49)42-10-13-56-29-17-23(32(43)40-8-11-54-30-19-25(34(45)50-4)15-26(20-30)35(46)51-5)14-24(18-29)33(44)41-9-12-55-31-21-27(36(47)52-6)16-28(22-31)37(48)53-7/h14-22H,8-13H2,1-7H3,(H,40,43)(H,41,44)(H,42,49).

What are the key properties of dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate?

dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate has a molecular weight of 795.79 g/mol, XLogP of 3.35, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 102004963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).