tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate

C59H77F2N5O11 — CID 123923470

IUPACtert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
SMILESC=CCOc1cc(F)cc(C[C@H](C)[C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)c1.CCCOc1cc(F)cc(C[C@H](NC(C)=O)[C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H40FN3O6.C29H37FN2O5/c1-6-14-39-24-16-22(15-23(31)18-24)17-25(32-20(2)35)27(36)26-28(37)33(19-21-10-8-7-9-11-21)12-13-34(26)29(38)40-30(3,4)5;1-6-14-36-24-17-22(16-23(30)18-24)15-20(2)26(33)25-27(34)31(19-21-10-8-7-9-11-21)12-13-32(25)28(35)37-29(3,4)5/h7-11,15-16,18,25-27,36H,6,12-14,17,19H2,1-5H3,(H,32,35);6-11,16-18,20,25-26,33H,1,12-15,19H2,2-5H3/t25-,26-,27-;20-,25-,26-/m00/s1
InChIKeyQLWBTMFLLKSKMT-JYTHHIBTSA-N
MW1070.28 g/mol
LogP8.25
Rot. Bonds19

About tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate

tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate (PubChem CID 123923470) has the molecular formula C59H77F2N5O11 and a molecular weight of 1070.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
PubChem CID123923470
Molecular FormulaC59H77F2N5O11
Molecular Weight1070.28 g/mol
Exact Mass1069.56
IUPAC Nametert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
SMILESC=CCOc1cc(F)cc(C[C@H](C)[C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)c1.CCCOc1cc(F)cc(C[C@H](NC(C)=O)[C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H40FN3O6.C29H37FN2O5/c1-6-14-39-24-16-22(15-23(31)18-24)17-25(32-20(2)35)27(36)26-28(37)33(19-21-10-8-7-9-11-21)12-13-34(26)29(38)40-30(3,4)5;1-6-14-36-24-17-22(16-23(30)18-24)15-20(2)26(33)25-27(34)31(19-21-10-8-7-9-11-21)12-13-32(25)28(35)37-29(3,4)5/h7-11,15-16,18,25-27,36H,6,12-14,17,19H2,1-5H3,(H,32,35);6-11,16-18,20,25-26,33H,1,12-15,19H2,2-5H3/t25-,26-,27-;20-,25-,26-/m00/s1
InChIKeyQLWBTMFLLKSKMT-JYTHHIBTSA-N
XLogP8.25
TPSA187.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.28
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
CID 158582333
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 159080345
tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate
CID 159379878
tert-butyl (2S)-4-benzyl-2-[(1S,2S)-2-(dibenzylamino)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxypropyl]-3-oxopiperazine-1-carboxylate;tert-butyl 4-benzyl-3-oxopiperazine-1-carboxylate;(2R)-2-(dibenzylamino)-3-(3-fluoro-5-prop-2-enoxyphenyl)propan-1-ol
CID 158606925
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11620694
tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate
CID 173297024
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-3-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11533720
N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 70328248
N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
CID 58096255
tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 70327646
tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 58096284
tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-2-(dibenzylamino)-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-3-oxopiperazine-1-carboxylate;molecular hydrogen
CID 162110692

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate (CID 123923470) is tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate is C=CCOc1cc(F)cc(C[C@H](C)[C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)c1.CCCOc1cc(F)cc(C[C@H](NC(C)=O)[C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is QLWBTMFLLKSKMT-JYTHHIBTSA-N. The full InChI is InChI=1S/C30H40FN3O6.C29H37FN2O5/c1-6-14-39-24-16-22(15-23(31)18-24)17-25(32-20(2)35)27(36)26-28(37)33(19-21-10-8-7-9-11-21)12-13-34(26)29(38)40-30(3,4)5;1-6-14-36-24-17-22(16-23(30)18-24)15-20(2)26(33)25-27(34)31(19-21-10-8-7-9-11-21)12-13-32(25)28(35)37-29(3,4)5/h7-11,15-16,18,25-27,36H,6,12-14,17,19H2,1-5H3,(H,32,35);6-11,16-18,20,25-26,33H,1,12-15,19H2,2-5H3/t25-,26-,27-;20-,25-,26-/m00/s1.
What are the key properties of tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate?
tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 1070.28 g/mol, XLogP of 8.25, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 123923470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).