[4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C39H64N4O13 — CID 172728689

About [4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 172728689) has the molecular formula C39H64N4O13 and a molecular weight of 796.96 g/mol. Its IUPAC name is [4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: [4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 172728689
• Molecular Formula: C39H64N4O13
• Molecular Weight: 796.96 g/mol
• Exact Mass: 796.45
• IUPAC Name: [4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: COc1cc(OC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc1OC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C39H64N4O13/c1-36(2,3)53-32(46)40-22-16-14-18-26(42-34(48)55-38(7,8)9)30(44)51-25-20-21-28(29(24-25)50-13)52-31(45)27(43-35(49)56-39(10,11)12)19-15-17-23-41-33(47)54-37(4,5)6/h20-21,24,26-27H,14-19,22-23H2,1-13H3,(H,40,46)(H,41,47)(H,42,48)(H,43,49)
• InChIKey: HMNZKGJHTDYSTH-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 215.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.96
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of [4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 172728689) is [4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for [4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for [4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COc1cc(OC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc1OC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of [4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is HMNZKGJHTDYSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N4O13/c1-36(2,3)53-32(46)40-22-16-14-18-26(42-34(48)55-38(7,8)9)30(44)51-25-20-21-28(29(24-25)50-13)52-31(45)27(43-35(49)56-39(10,11)12)19-15-17-23-41-33(47)54-37(4,5)6/h20-21,24,26-27H,14-19,22-23H2,1-13H3,(H,40,46)(H,41,47)(H,42,48)(H,43,49).

What are the key properties of [4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

[4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 796.96 g/mol, XLogP of 6.68, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 172728689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).