methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate

C32H44N6O7 — CID 130347384

IUPACmethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2nc(-c3cccc(OC[C@@H](O)CN(C)C(=O)OC(C)(C)C)c3)nc(-c3c(C)noc3C)c2C)CC1
InChIInChI=1S/C32H44N6O7/c1-19-27(26-20(2)36-45-21(26)3)34-29(35-28(19)33-23-12-14-38(15-13-23)31(41)42-8)22-10-9-11-25(16-22)43-18-24(39)17-37(7)30(40)44-32(4,5)6/h9-11,16,23-24,39H,12-15,17-18H2,1-8H3,(H,33,34,35)/t24-/m0/s1
InChIKeyIQFAGNJDEQXMFB-DEOSSOPVSA-N
MW624.74 g/mol
LogP4.97
Rot. Bonds9

About methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate

methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 130347384) has the molecular formula C32H44N6O7 and a molecular weight of 624.74 g/mol. Its IUPAC name is methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID130347384
Molecular FormulaC32H44N6O7
Molecular Weight624.74 g/mol
Exact Mass624.33
IUPAC Namemethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2nc(-c3cccc(OC[C@@H](O)CN(C)C(=O)OC(C)(C)C)c3)nc(-c3c(C)noc3C)c2C)CC1
InChIInChI=1S/C32H44N6O7/c1-19-27(26-20(2)36-45-21(26)3)34-29(35-28(19)33-23-12-14-38(15-13-23)31(41)42-8)22-10-9-11-25(16-22)43-18-24(39)17-37(7)30(40)44-32(4,5)6/h9-11,16,23-24,39H,12-15,17-18H2,1-8H3,(H,33,34,35)/t24-/m0/s1
InChIKeyIQFAGNJDEQXMFB-DEOSSOPVSA-N
XLogP4.97
TPSA152.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 130347384) is methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(Nc2nc(-c3cccc(OC[C@@H](O)CN(C)C(=O)OC(C)(C)C)c3)nc(-c3c(C)noc3C)c2C)CC1.
What is the InChIKey of methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is IQFAGNJDEQXMFB-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H44N6O7/c1-19-27(26-20(2)36-45-21(26)3)34-29(35-28(19)33-23-12-14-38(15-13-23)31(41)42-8)22-10-9-11-25(16-22)43-18-24(39)17-37(7)30(40)44-32(4,5)6/h9-11,16,23-24,39H,12-15,17-18H2,1-8H3,(H,33,34,35)/t24-/m0/s1.
What are the key properties of methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 624.74 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 130347384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).