tert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

C30H47F4N3O5Si — CID 69137345

IUPACtert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CNC(=O)C(C)(C)F)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C30H47F4N3O5Si/c1-28(2,3)41-27(40)36-19(11-18-12-23(32)24(33)15-22(18)31)13-25(38)37-17-21(42-43(9,10)29(4,5)6)14-20(37)16-35-26(39)30(7,8)34/h12,15,19-21H,11,13-14,16-17H2,1-10H3,(H,35,39)(H,36,40)/t19-,20+,21-/m1/s1
InChIKeyDNKPBCFQMKRSNI-QHAWAJNXSA-N
MW633.80 g/mol
LogP5.79
Rot. Bonds10

About tert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

tert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 69137345) has the molecular formula C30H47F4N3O5Si and a molecular weight of 633.80 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
PubChem CID69137345
Molecular FormulaC30H47F4N3O5Si
Molecular Weight633.80 g/mol
Exact Mass633.32
IUPAC Nametert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CNC(=O)C(C)(C)F)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C30H47F4N3O5Si/c1-28(2,3)41-27(40)36-19(11-18-12-23(32)24(33)15-22(18)31)13-25(38)37-17-21(42-43(9,10)29(4,5)6)14-20(37)16-35-26(39)30(7,8)34/h12,15,19-21H,11,13-14,16-17H2,1-10H3,(H,35,39)(H,36,40)/t19-,20+,21-/m1/s1
InChIKeyDNKPBCFQMKRSNI-QHAWAJNXSA-N
XLogP5.79
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate
CID 69137266
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CID 123167675
tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 163202893
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
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
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
3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
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
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CID 24778190
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-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 69137345) is tert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CNC(=O)C(C)(C)F)Cc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The InChIKey is DNKPBCFQMKRSNI-QHAWAJNXSA-N. The full InChI is InChI=1S/C30H47F4N3O5Si/c1-28(2,3)41-27(40)36-19(11-18-12-23(32)24(33)15-22(18)31)13-25(38)37-17-21(42-43(9,10)29(4,5)6)14-20(37)16-35-26(39)30(7,8)34/h12,15,19-21H,11,13-14,16-17H2,1-10H3,(H,35,39)(H,36,40)/t19-,20+,21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 633.80 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 69137345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).