2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane

C37H50N2O7 — CID 91476551

IUPAC2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CC(=O)N(c2ccccc2Oc2ccccc2OCc2ccccc2)C[C@H]1CC(C)(C)C(=O)O
InChIInChI=1S/C33H38N2O7.2C2H6/c1-32(2,3)42-31(39)34-21-29(36)35(20-24(34)19-33(4,5)30(37)38)25-15-9-10-16-26(25)41-28-18-12-11-17-27(28)40-22-23-13-7-6-8-14-23;2*1-2/h6-18,24H,19-22H2,1-5H3,(H,37,38);2*1-2H3/t24-;;/m1../s1
InChIKeyWTEQGVCHCGVBOD-PPLJNSMQSA-N
MW634.81 g/mol
LogP8.56
Rot. Bonds9

About 2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane

2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane (PubChem CID 91476551) has the molecular formula C37H50N2O7 and a molecular weight of 634.81 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane
PubChem CID91476551
Molecular FormulaC37H50N2O7
Molecular Weight634.81 g/mol
Exact Mass634.36
IUPAC Name2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CC(=O)N(c2ccccc2Oc2ccccc2OCc2ccccc2)C[C@H]1CC(C)(C)C(=O)O
InChIInChI=1S/C33H38N2O7.2C2H6/c1-32(2,3)42-31(39)34-21-29(36)35(20-24(34)19-33(4,5)30(37)38)25-15-9-10-16-26(25)41-28-18-12-11-17-27(28)40-22-23-13-7-6-8-14-23;2*1-2/h6-18,24H,19-22H2,1-5H3,(H,37,38);2*1-2H3/t24-;;/m1../s1
InChIKeyWTEQGVCHCGVBOD-PPLJNSMQSA-N
XLogP8.56
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane with MolForge

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Related Compounds

tert-butyl 4-(2,3-dimethylphenyl)-5-oxo-2-(2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 57173863
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495
tert-butyl 4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 67506180
tert-butyl 1-(fluoromethoxy)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172743679
2-O-benzyl 1-O-tert-butyl (2S)-4-hydroxy-3-oxopyrrolidine-1,2-dicarboxylate
CID 91507065
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate
CID 18691017
4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one
CID 168502446
tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933156
tert-butyl 2-[(2-phenylmethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60557581
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate
CID 15780234

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane?
The IUPAC name of 2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane (CID 91476551) is 2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane.
What is the SMILES notation for 2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane?
The canonical SMILES for 2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane is CC.CC.CC(C)(C)OC(=O)N1CC(=O)N(c2ccccc2Oc2ccccc2OCc2ccccc2)C[C@H]1CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane?
The InChIKey is WTEQGVCHCGVBOD-PPLJNSMQSA-N. The full InChI is InChI=1S/C33H38N2O7.2C2H6/c1-32(2,3)42-31(39)34-21-29(36)35(20-24(34)19-33(4,5)30(37)38)25-15-9-10-16-26(25)41-28-18-12-11-17-27(28)40-22-23-13-7-6-8-14-23;2*1-2/h6-18,24H,19-22H2,1-5H3,(H,37,38);2*1-2H3/t24-;;/m1../s1.
What are the key properties of 2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane?
2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane has a molecular weight of 634.81 g/mol, XLogP of 8.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-[2-(2-phenylmethoxyphenoxy)phenyl]piperazin-2-yl]propanoic acid;ethane is sourced from PubChem (CID 91476551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).