methyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate

C23H25N5O5 — CID 168549020

IUPACmethyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2nc(CNC(=O)OC(C)(C)C)c(C)o2)cc1
InChIInChI=1S/C23H25N5O5/c1-13-17(11-26-22(30)33-23(2,3)4)27-20(32-13)14-6-8-16(9-7-14)28-12-15(10-24)18(25)19(28)21(29)31-5/h6-9,12H,11,25H2,1-5H3,(H,26,30)
InChIKeyLPYALMZREOWUEC-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.71
Rot. Bonds5

About methyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate (PubChem CID 168549020) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate
PubChem CID168549020
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Namemethyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2nc(CNC(=O)OC(C)(C)C)c(C)o2)cc1
InChIInChI=1S/C23H25N5O5/c1-13-17(11-26-22(30)33-23(2,3)4)27-20(32-13)14-6-8-16(9-7-14)28-12-15(10-24)18(25)19(28)21(29)31-5/h6-9,12H,11,25H2,1-5H3,(H,26,30)
InChIKeyLPYALMZREOWUEC-UHFFFAOYSA-N
XLogP3.71
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate (CID 168549020) is methyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2nc(CNC(=O)OC(C)(C)C)c(C)o2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate?
The InChIKey is LPYALMZREOWUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-13-17(11-26-22(30)33-23(2,3)4)27-20(32-13)14-6-8-16(9-7-14)28-12-15(10-24)18(25)19(28)21(29)31-5/h6-9,12H,11,25H2,1-5H3,(H,26,30).
What are the key properties of methyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).