tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C31H46F4N2O7 — CID 86613077

About tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 86613077) has the molecular formula C31H46F4N2O7 and a molecular weight of 634.71 g/mol. Its IUPAC name is tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• PubChem CID: 86613077
• Molecular Formula: C31H46F4N2O7
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.32
• IUPAC Name: tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)CCCCCCCCCCNC(=O)OC(C)(C)C)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C31H46F4N2O7/c1-30(2,3)43-25(40)18-22(23(38)19-42-28-26(34)20(32)17-21(33)27(28)35)37-24(39)15-13-11-9-7-8-10-12-14-16-36-29(41)44-31(4,5)6/h17,22H,7-16,18-19H2,1-6H3,(H,36,41)(H,37,39)
• InChIKey: YQOYIZCEWLPFHT-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The IUPAC name of tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 86613077) is tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

What is the SMILES notation for tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The canonical SMILES for tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC(C)(C)OC(=O)CC(NC(=O)CCCCCCCCCCNC(=O)OC(C)(C)C)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The InChIKey is YQOYIZCEWLPFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F4N2O7/c1-30(2,3)43-25(40)18-22(23(38)19-42-28-26(34)20(32)17-21(33)27(28)35)37-24(39)15-13-11-9-7-8-10-12-14-16-36-29(41)44-31(4,5)6/h17,22H,7-16,18-19H2,1-6H3,(H,36,41)(H,37,39).

What are the key properties of tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 634.71 g/mol, XLogP of 6.44, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 86613077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).