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

C64H78F2N6O10 — CID 162110692

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1[C@@H](O)[C@@H](N)Cc1cc(O)cc(F)c1.CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1[C@@H](O)[C@H](Cc1cc(O)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.[H][H]
InChIInChI=1S/C39H44FN3O5.C25H32FN3O5.H2/c1-39(2,3)48-38(47)43-20-19-41(25-28-13-7-4-8-14-28)37(46)35(43)36(45)34(23-31-21-32(40)24-33(44)22-31)42(26-29-15-9-5-10-16-29)27-30-17-11-6-12-18-30;1-25(2,3)34-24(33)29-10-9-28(15-16-7-5-4-6-8-16)23(32)21(29)22(31)20(27)13-17-11-18(26)14-19(30)12-17;/h4-18,21-22,24,34-36,44-45H,19-20,23,25-27H2,1-3H3;4-8,11-12,14,20-22,30-31H,9-10,13,15,27H2,1-3H3;1H/t34-,35-,36-;20-,21-,22-;/m00./s1
InChIKeyZGCNMEMKUVWUPX-YHTVLHQRSA-N
MW1129.36 g/mol
LogP8.81
Rot. Bonds17

About 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

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 (PubChem CID 162110692) has the molecular formula C64H78F2N6O10 and a molecular weight of 1129.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162110692
Molecular FormulaC64H78F2N6O10
Molecular Weight1129.36 g/mol
Exact Mass1128.57
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1[C@@H](O)[C@@H](N)Cc1cc(O)cc(F)c1.CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1[C@@H](O)[C@H](Cc1cc(O)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.[H][H]
InChIInChI=1S/C39H44FN3O5.C25H32FN3O5.H2/c1-39(2,3)48-38(47)43-20-19-41(25-28-13-7-4-8-14-28)37(46)35(43)36(45)34(23-31-21-32(40)24-33(44)22-31)42(26-29-15-9-5-10-16-29)27-30-17-11-6-12-18-30;1-25(2,3)34-24(33)29-10-9-28(15-16-7-5-4-6-8-16)23(32)21(29)22(31)20(27)13-17-11-18(26)14-19(30)12-17;/h4-18,21-22,24,34-36,44-45H,19-20,23,25-27H2,1-3H3;4-8,11-12,14,20-22,30-31H,9-10,13,15,27H2,1-3H3;1H/t34-,35-,36-;20-,21-,22-;/m00./s1
InChIKeyZGCNMEMKUVWUPX-YHTVLHQRSA-N
XLogP8.81
TPSA209.88 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.36
LogP ≤ 58.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 70327646
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,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
(3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one
CID 70920741
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-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate
CID 173297024
tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate
CID 70327903
benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-methyl-3-oxopiperazine-1-carboxylate
CID 69017313
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1[C@@H](O)[C@@H](N)Cc1cc(O)cc(F)c1.CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1[C@@H](O)[C@H](Cc1cc(O)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.[H][H].
What is the InChIKey of 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?
The InChIKey is ZGCNMEMKUVWUPX-YHTVLHQRSA-N. The full InChI is InChI=1S/C39H44FN3O5.C25H32FN3O5.H2/c1-39(2,3)48-38(47)43-20-19-41(25-28-13-7-4-8-14-28)37(46)35(43)36(45)34(23-31-21-32(40)24-33(44)22-31)42(26-29-15-9-5-10-16-29)27-30-17-11-6-12-18-30;1-25(2,3)34-24(33)29-10-9-28(15-16-7-5-4-6-8-16)23(32)21(29)22(31)20(27)13-17-11-18(26)14-19(30)12-17;/h4-18,21-22,24,34-36,44-45H,19-20,23,25-27H2,1-3H3;4-8,11-12,14,20-22,30-31H,9-10,13,15,27H2,1-3H3;1H/t34-,35-,36-;20-,21-,22-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 1129.36 g/mol, XLogP of 8.81, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162110692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).