tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate

C24H30F5N3O4 — CID 90274155

IUPACtert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate
SMILESCc1cc(C[C@H](CC(=O)N2CC[C@H]3CN(C(=O)C(F)(F)F)C[C@H]32)NC(=O)OC(C)(C)C)c(F)cc1F
InChIInChI=1S/C24H30F5N3O4/c1-13-7-15(18(26)10-17(13)25)8-16(30-22(35)36-23(2,3)4)9-20(33)32-6-5-14-11-31(12-19(14)32)21(34)24(27,28)29/h7,10,14,16,19H,5-6,8-9,11-12H2,1-4H3,(H,30,35)/t14-,16+,19+/m0/s1
InChIKeyDOXZINKRXFHOSG-ZSZQSSIHSA-N
MW519.51 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate (PubChem CID 90274155) has the molecular formula C24H30F5N3O4 and a molecular weight of 519.51 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate
PubChem CID90274155
Molecular FormulaC24H30F5N3O4
Molecular Weight519.51 g/mol
Exact Mass519.22
IUPAC Nametert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate
SMILESCc1cc(C[C@H](CC(=O)N2CC[C@H]3CN(C(=O)C(F)(F)F)C[C@H]32)NC(=O)OC(C)(C)C)c(F)cc1F
InChIInChI=1S/C24H30F5N3O4/c1-13-7-15(18(26)10-17(13)25)8-16(30-22(35)36-23(2,3)4)9-20(33)32-6-5-14-11-31(12-19(14)32)21(34)24(27,28)29/h7,10,14,16,19H,5-6,8-9,11-12H2,1-4H3,(H,30,35)/t14-,16+,19+/m0/s1
InChIKeyDOXZINKRXFHOSG-ZSZQSSIHSA-N
XLogP3.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-oxo-4-[5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123286775
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
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2,2-dimethylpropan-1-one
CID 54675002
(3R)-1-[(3aS,6aS)-5-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid
CID 157350776
tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 142688319
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
tert-butyl N-[(2R)-4-oxo-4-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 87798300
tert-butyl N-[4-oxo-4-[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 56962685
CID 140611533
CID 140611533
tert-butyl N-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane
CID 145212128
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
tert-butyl N-[(2R)-4-[1-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 152656020

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate (CID 90274155) is tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate is Cc1cc(C[C@H](CC(=O)N2CC[C@H]3CN(C(=O)C(F)(F)F)C[C@H]32)NC(=O)OC(C)(C)C)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate?
The InChIKey is DOXZINKRXFHOSG-ZSZQSSIHSA-N. The full InChI is InChI=1S/C24H30F5N3O4/c1-13-7-15(18(26)10-17(13)25)8-16(30-22(35)36-23(2,3)4)9-20(33)32-6-5-14-11-31(12-19(14)32)21(34)24(27,28)29/h7,10,14,16,19H,5-6,8-9,11-12H2,1-4H3,(H,30,35)/t14-,16+,19+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate has a molecular weight of 519.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[(3aS,6aS)-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4-difluoro-5-methylphenyl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90274155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).