prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

C25H41N5O6 — CID 134353532

IUPACprop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC[C@@H]1c1nc(CNC(=O)CCCCCCCCNC(=O)OC(C)(C)C)no1
InChIInChI=1S/C25H41N5O6/c1-5-17-34-24(33)30-16-12-13-19(30)22-28-20(29-36-22)18-27-21(31)14-10-8-6-7-9-11-15-26-23(32)35-25(2,3)4/h5,19H,1,6-18H2,2-4H3,(H,26,32)(H,27,31)/t19-/m1/s1
InChIKeyFPLSAAIVWFPASS-LJQANCHMSA-N
MW507.63 g/mol
LogP4.40
Rot. Bonds14

About prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 134353532) has the molecular formula C25H41N5O6 and a molecular weight of 507.63 g/mol. Its IUPAC name is prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID134353532
Molecular FormulaC25H41N5O6
Molecular Weight507.63 g/mol
Exact Mass507.31
IUPAC Nameprop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC[C@@H]1c1nc(CNC(=O)CCCCCCCCNC(=O)OC(C)(C)C)no1
InChIInChI=1S/C25H41N5O6/c1-5-17-34-24(33)30-16-12-13-19(30)22-28-20(29-36-22)18-27-21(31)14-10-8-6-7-9-11-15-26-23(32)35-25(2,3)4/h5,19H,1,6-18H2,2-4H3,(H,26,32)(H,27,31)/t19-/m1/s1
InChIKeyFPLSAAIVWFPASS-LJQANCHMSA-N
XLogP4.40
TPSA135.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (CID 134353532) is prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CCC[C@@H]1c1nc(CNC(=O)CCCCCCCCNC(=O)OC(C)(C)C)no1.
What is the InChIKey of prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is FPLSAAIVWFPASS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H41N5O6/c1-5-17-34-24(33)30-16-12-13-19(30)22-28-20(29-36-22)18-27-21(31)14-10-8-6-7-9-11-15-26-23(32)35-25(2,3)4/h5,19H,1,6-18H2,2-4H3,(H,26,32)(H,27,31)/t19-/m1/s1.
What are the key properties of prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 4.40, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134353532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).