(2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate

C44H69F5N6O12 — CID 58455228

About (2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate

(2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate (PubChem CID 58455228) has the molecular formula C44H69F5N6O12 and a molecular weight of 969.06 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
• PubChem CID: 58455228
• Molecular Formula: C44H69F5N6O12
• Molecular Weight: 969.06 g/mol
• Exact Mass: 968.49
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
• SMILES: CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCCCC(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C44H69F5N6O12/c1-41(2,3)64-37(59)51-23-17-13-19-25(54-39(61)66-43(7,8)9)34(56)50-22-16-15-21-27(36(58)63-33-31(48)29(46)28(45)30(47)32(33)49)53-35(57)26(55-40(62)67-44(10,11)12)20-14-18-24-52-38(60)65-42(4,5)6/h25-27H,13-24H2,1-12H3,(H,50,56)(H,51,59)(H,52,60)(H,53,57)(H,54,61)(H,55,62)
• InChIKey: NLXGCSYSKXYDFJ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 237.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	969.06
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate (CID 58455228) is (2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate is CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCCCC(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate?

The InChIKey is NLXGCSYSKXYDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69F5N6O12/c1-41(2,3)64-37(59)51-23-17-13-19-25(54-39(61)66-43(7,8)9)34(56)50-22-16-15-21-27(36(58)63-33-31(48)29(46)28(45)30(47)32(33)49)53-35(57)26(55-40(62)67-44(10,11)12)20-14-18-24-52-38(60)65-42(4,5)6/h25-27H,13-24H2,1-12H3,(H,50,56)(H,51,59)(H,52,60)(H,53,57)(H,54,61)(H,55,62).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate?

(2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate has a molecular weight of 969.06 g/mol, XLogP of 7.24, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate is sourced from PubChem (CID 58455228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).