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

C38H43N3O15 — CID 101095133

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

dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate (PubChem CID 101095133) has the molecular formula C38H43N3O15 and a molecular weight of 781.77 g/mol. Its IUPAC name is dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
• PubChem CID: 101095133
• Molecular Formula: C38H43N3O15
• Molecular Weight: 781.77 g/mol
• Exact Mass: 781.27
• IUPAC Name: dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(OCCNC(=O)c2cc(OCNC(=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/C38H43N3O15/c1-38(2,3)56-37(48)41-21-55-30-15-22(31(42)39-8-10-53-28-17-24(33(44)49-4)13-25(18-28)34(45)50-5)12-23(16-30)32(43)40-9-11-54-29-19-26(35(46)51-6)14-27(20-29)36(47)52-7/h12-20H,8-11,21H2,1-7H3,(H,39,42)(H,40,43)(H,41,48)
• InChIKey: KLUACQORKFQVND-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 229.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.77
LogP ≤ 5	3.31
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'}, {'alert_name': 'het-C-het_not_in_ring', '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-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate (CID 101095133) is dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]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-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OCCNC(=O)c2cc(OCNC(=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-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate?

The InChIKey is KLUACQORKFQVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O15/c1-38(2,3)56-37(48)41-21-55-30-15-22(31(42)39-8-10-53-28-17-24(33(44)49-4)13-25(18-28)34(45)50-5)12-23(16-30)32(43)40-9-11-54-29-19-26(35(46)51-6)14-27(20-29)36(47)52-7/h12-20H,8-11,21H2,1-7H3,(H,39,42)(H,40,43)(H,41,48).

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

dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate has a molecular weight of 781.77 g/mol, XLogP of 3.31, 17 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-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 101095133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).