tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid

C42H58F6N6O9 — CID 91013533

IUPACtert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.CC[C@@H]1C(=O)NCCN1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C.CC[C@H]1NCCNC1=O
InChIInChI=1S/C21H28F3N3O4.C15H18F3NO4.C6H12N2O/c1-5-17-19(29)25-6-7-27(17)18(28)10-13(26-20(30)31-21(2,3)4)8-12-9-15(23)16(24)11-14(12)22;1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16;1-2-5-6(9)8-4-3-7-5/h9,11,13,17H,5-8,10H2,1-4H3,(H,25,29)(H,26,30);5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21);5,7H,2-4H2,1H3,(H,8,9)/t13-,17-;9-;5-/m111/s1
InChIKeyIDPSWGOVIVODJA-LUPRXWOPSA-N
MW904.95 g/mol
LogP5.17
Rot. Bonds12

About tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid

tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid (PubChem CID 91013533) has the molecular formula C42H58F6N6O9 and a molecular weight of 904.95 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
PubChem CID91013533
Molecular FormulaC42H58F6N6O9
Molecular Weight904.95 g/mol
Exact Mass904.42
IUPAC Nametert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.CC[C@@H]1C(=O)NCCN1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C.CC[C@H]1NCCNC1=O
InChIInChI=1S/C21H28F3N3O4.C15H18F3NO4.C6H12N2O/c1-5-17-19(29)25-6-7-27(17)18(28)10-13(26-20(30)31-21(2,3)4)8-12-9-15(23)16(24)11-14(12)22;1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16;1-2-5-6(9)8-4-3-7-5/h9,11,13,17H,5-8,10H2,1-4H3,(H,25,29)(H,26,30);5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21);5,7H,2-4H2,1H3,(H,8,9)/t13-,17-;9-;5-/m111/s1
InChIKeyIDPSWGOVIVODJA-LUPRXWOPSA-N
XLogP5.17
TPSA204.50 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.95
LogP ≤ 55.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid with MolForge

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Related Compounds

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethylpiperazin-2-one
CID 59322113
3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
ethyl (2S)-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylate;ethyl (2S)-1,3-thiazolidine-2-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 158774877
tert-butyl N-[(2R)-4-[(2R)-2-benzyl-4-methyl-3-oxo-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 69290243
tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 143303284
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;butanedioic acid
CID 25056528
(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
CID 25056009
3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 66728559
methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 70648300
tert-butyl N-[(2R)-4-oxo-4-[(8R)-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 24778190
(2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 123167675
tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 142688319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The IUPAC name of tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid (CID 91013533) is tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid.
What is the SMILES notation for tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The canonical SMILES for tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.CC[C@@H]1C(=O)NCCN1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C.CC[C@H]1NCCNC1=O.
What is the InChIKey of tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The InChIKey is IDPSWGOVIVODJA-LUPRXWOPSA-N. The full InChI is InChI=1S/C21H28F3N3O4.C15H18F3NO4.C6H12N2O/c1-5-17-19(29)25-6-7-27(17)18(28)10-13(26-20(30)31-21(2,3)4)8-12-9-15(23)16(24)11-14(12)22;1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16;1-2-5-6(9)8-4-3-7-5/h9,11,13,17H,5-8,10H2,1-4H3,(H,25,29)(H,26,30);5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21);5,7H,2-4H2,1H3,(H,8,9)/t13-,17-;9-;5-/m111/s1.
What are the key properties of tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid?
tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid has a molecular weight of 904.95 g/mol, XLogP of 5.17, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid is sourced from PubChem (CID 91013533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).