(2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate

C17H24F3N3O7 — CID 98466149

IUPAC(2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCC(C)(C)OC(=O)N[C@H](CCCCNC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H24F3N3O7/c1-16(2,3)29-15(28)22-10(6-4-5-9-21-14(27)17(18,19)20)13(26)30-23-11(24)7-8-12(23)25/h10H,4-9H2,1-3H3,(H,21,27)(H,22,28)/t10-/m1/s1
InChIKeyIAMVVSHTWIUKAP-SNVBAGLBSA-N
MW439.39 g/mol
LogP1.34
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 98466149) has the molecular formula C17H24F3N3O7 and a molecular weight of 439.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID98466149
Molecular FormulaC17H24F3N3O7
Molecular Weight439.39 g/mol
Exact Mass439.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCC(C)(C)OC(=O)N[C@H](CCCCNC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H24F3N3O7/c1-16(2,3)29-15(28)22-10(6-4-5-9-21-14(27)17(18,19)20)13(26)30-23-11(24)7-8-12(23)25/h10H,4-9H2,1-3H3,(H,21,27)(H,22,28)/t10-/m1/s1
InChIKeyIAMVVSHTWIUKAP-SNVBAGLBSA-N
XLogP1.34
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 98466149) is (2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate is CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is IAMVVSHTWIUKAP-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H24F3N3O7/c1-16(2,3)29-15(28)22-10(6-4-5-9-21-14(27)17(18,19)20)13(26)30-23-11(24)7-8-12(23)25/h10H,4-9H2,1-3H3,(H,21,27)(H,22,28)/t10-/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 439.39 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 98466149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).