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

C84H98F2N6O10 — CID 158606925

IUPACtert-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
SMILESC=CCOc1cc(F)cc(C[C@@H]([C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)N(Cc2ccccc2)Cc2ccccc2)c1.C=CCOc1cc(F)cc(C[C@H](CO)N(Cc2ccccc2)Cc2ccccc2)c1.CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C42H48FN3O5.C26H28FNO2.C16H22N2O3/c1-5-23-50-36-25-34(24-35(43)27-36)26-37(45(29-32-17-11-7-12-18-32)30-33-19-13-8-14-20-33)39(47)38-40(48)44(28-31-15-9-6-10-16-31)21-22-46(38)41(49)51-42(2,3)4;1-2-13-30-26-16-23(14-24(27)17-26)15-25(20-29)28(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22;1-16(2,3)21-15(20)18-10-9-17(14(19)12-18)11-13-7-5-4-6-8-13/h5-20,24-25,27,37-39,47H,1,21-23,26,28-30H2,2-4H3;2-12,14,16-17,25,29H,1,13,15,18-20H2;4-8H,9-12H2,1-3H3/t37-,38-,39-;25-;/m01./s1
InChIKeyHWINKZRUAJXHGP-LAWRRQNESA-N
MW1389.74 g/mol
LogP14.28
Rot. Bonds27

About 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

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 (PubChem CID 158606925) has the molecular formula C84H98F2N6O10 and a molecular weight of 1389.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158606925
Molecular FormulaC84H98F2N6O10
Molecular Weight1389.74 g/mol
Exact Mass1388.73
IUPAC Nametert-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
SMILESC=CCOc1cc(F)cc(C[C@@H]([C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)N(Cc2ccccc2)Cc2ccccc2)c1.C=CCOc1cc(F)cc(C[C@H](CO)N(Cc2ccccc2)Cc2ccccc2)c1.CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C42H48FN3O5.C26H28FNO2.C16H22N2O3/c1-5-23-50-36-25-34(24-35(43)27-36)26-37(45(29-32-17-11-7-12-18-32)30-33-19-13-8-14-20-33)39(47)38-40(48)44(28-31-15-9-6-10-16-31)21-22-46(38)41(49)51-42(2,3)4;1-2-13-30-26-16-23(14-24(27)17-26)15-25(20-29)28(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22;1-16(2,3)21-15(20)18-10-9-17(14(19)12-18)11-13-7-5-4-6-8-13/h5-20,24-25,27,37-39,47H,1,21-23,26,28-30H2,2-4H3;2-12,14,16-17,25,29H,1,13,15,18-20H2;4-8H,9-12H2,1-3H3/t37-,38-,39-;25-;/m01./s1
InChIKeyHWINKZRUAJXHGP-LAWRRQNESA-N
XLogP14.28
TPSA165.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.74
LogP ≤ 514.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate
CID 173297024
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
tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate
CID 143002708
tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate
CID 69015791
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
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-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate
CID 70327903
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)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOc1cc(F)cc(C[C@@H]([C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)N(Cc2ccccc2)Cc2ccccc2)c1.C=CCOc1cc(F)cc(C[C@H](CO)N(Cc2ccccc2)Cc2ccccc2)c1.CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)C1.
What is the InChIKey of 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?
The InChIKey is HWINKZRUAJXHGP-LAWRRQNESA-N. The full InChI is InChI=1S/C42H48FN3O5.C26H28FNO2.C16H22N2O3/c1-5-23-50-36-25-34(24-35(43)27-36)26-37(45(29-32-17-11-7-12-18-32)30-33-19-13-8-14-20-33)39(47)38-40(48)44(28-31-15-9-6-10-16-31)21-22-46(38)41(49)51-42(2,3)4;1-2-13-30-26-16-23(14-24(27)17-26)15-25(20-29)28(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22;1-16(2,3)21-15(20)18-10-9-17(14(19)12-18)11-13-7-5-4-6-8-13/h5-20,24-25,27,37-39,47H,1,21-23,26,28-30H2,2-4H3;2-12,14,16-17,25,29H,1,13,15,18-20H2;4-8H,9-12H2,1-3H3/t37-,38-,39-;25-;/m01./s1.
What are the key properties of 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?
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 has a molecular weight of 1389.74 g/mol, XLogP of 14.28, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158606925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).