tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate

C26H43F6N3O6 — CID 42612268

IUPACtert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate
SMILESCC(C)[C@H](NC[C@@H](C(=O)NCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C26H43F6N3O6/c1-13(2)17(21(38)40-23(5,6)7)33-11-15(25(27,28)29)19(36)34-12-16(26(30,31)32)20(37)35-18(14(3)4)22(39)41-24(8,9)10/h13-18,33H,11-12H2,1-10H3,(H,34,36)(H,35,37)/t15-,16?,17-,18-/m0/s1
InChIKeyAYOKJLDLKWJVTK-CLTRGCNDSA-N
MW607.63 g/mol
LogP3.90
Rot. Bonds12

About tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate

tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate (PubChem CID 42612268) has the molecular formula C26H43F6N3O6 and a molecular weight of 607.63 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate
PubChem CID42612268
Molecular FormulaC26H43F6N3O6
Molecular Weight607.63 g/mol
Exact Mass607.31
IUPAC Nametert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate
SMILESCC(C)[C@H](NC[C@@H](C(=O)NCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C26H43F6N3O6/c1-13(2)17(21(38)40-23(5,6)7)33-11-15(25(27,28)29)19(36)34-12-16(26(30,31)32)20(37)35-18(14(3)4)22(39)41-24(8,9)10/h13-18,33H,11-12H2,1-10H3,(H,34,36)(H,35,37)/t15-,16?,17-,18-/m0/s1
InChIKeyAYOKJLDLKWJVTK-CLTRGCNDSA-N
XLogP3.90
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.63
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate (CID 42612268) is tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate is CC(C)[C@H](NC[C@@H](C(=O)NCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate?
The InChIKey is AYOKJLDLKWJVTK-CLTRGCNDSA-N. The full InChI is InChI=1S/C26H43F6N3O6/c1-13(2)17(21(38)40-23(5,6)7)33-11-15(25(27,28)29)19(36)34-12-16(26(30,31)32)20(37)35-18(14(3)4)22(39)41-24(8,9)10/h13-18,33H,11-12H2,1-10H3,(H,34,36)(H,35,37)/t15-,16?,17-,18-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate?
tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate has a molecular weight of 607.63 g/mol, XLogP of 3.90, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]propyl]carbamoyl]propyl]amino]butanoate is sourced from PubChem (CID 42612268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).