tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate

C20H27BrF3N5O4S — CID 58488318

IUPACtert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN(C(=O)OC(C)(C)C)c1ncc(Br)s1)Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C20H27BrF3N5O4S/c1-18(2,3)32-16(30)27-12(8-28-10-13(26-11-28)20(22,23)24)9-29(15-25-7-14(21)34-15)17(31)33-19(4,5)6/h7,10-12H,8-9H2,1-6H3,(H,27,30)/t12-/m0/s1
InChIKeyLXSXUZZFDHJRRK-LBPRGKRZSA-N
MW570.43 g/mol
LogP5.46
Rot. Bonds6

About tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate

tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate (PubChem CID 58488318) has the molecular formula C20H27BrF3N5O4S and a molecular weight of 570.43 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate
PubChem CID58488318
Molecular FormulaC20H27BrF3N5O4S
Molecular Weight570.43 g/mol
Exact Mass569.09
IUPAC Nametert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN(C(=O)OC(C)(C)C)c1ncc(Br)s1)Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C20H27BrF3N5O4S/c1-18(2,3)32-16(30)27-12(8-28-10-13(26-11-28)20(22,23)24)9-29(15-25-7-14(21)34-15)17(31)33-19(4,5)6/h7,10-12H,8-9H2,1-6H3,(H,27,30)/t12-/m0/s1
InChIKeyLXSXUZZFDHJRRK-LBPRGKRZSA-N
XLogP5.46
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.43
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate (CID 58488318) is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate is CC(C)(C)OC(=O)N[C@H](CN(C(=O)OC(C)(C)C)c1ncc(Br)s1)Cn1cnc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
The InChIKey is LXSXUZZFDHJRRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H27BrF3N5O4S/c1-18(2,3)32-16(30)27-12(8-28-10-13(26-11-28)20(22,23)24)9-29(15-25-7-14(21)34-15)17(31)33-19(4,5)6/h7,10-12H,8-9H2,1-6H3,(H,27,30)/t12-/m0/s1.
What are the key properties of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate has a molecular weight of 570.43 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 58488318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).