tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane

C32H46F4N2O7 — CID 172569366

IUPACtert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)C(=O)NC(C(=O)OC(C)(C)C)c1cccc(OC(F)(F)F)c1F
InChIInChI=1S/C28H34F4N2O7.2C2H6/c1-26(2,3)40-24(37)21(17-13-10-14-19(20(17)29)39-28(30,31)32)34-23(36)22(35)18(15-16-11-8-7-9-12-16)33-25(38)41-27(4,5)6;2*1-2/h7-14,18,21-22,35H,15H2,1-6H3,(H,33,38)(H,34,36);2*1-2H3
InChIKeyNIUFECIKQXLSHN-UHFFFAOYSA-N
MW646.72 g/mol
LogP6.77
Rot. Bonds9

About tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane

tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane (PubChem CID 172569366) has the molecular formula C32H46F4N2O7 and a molecular weight of 646.72 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane
PubChem CID172569366
Molecular FormulaC32H46F4N2O7
Molecular Weight646.72 g/mol
Exact Mass646.32
IUPAC Nametert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)C(=O)NC(C(=O)OC(C)(C)C)c1cccc(OC(F)(F)F)c1F
InChIInChI=1S/C28H34F4N2O7.2C2H6/c1-26(2,3)40-24(37)21(17-13-10-14-19(20(17)29)39-28(30,31)32)34-23(36)22(35)18(15-16-11-8-7-9-12-16)33-25(38)41-27(4,5)6;2*1-2/h7-14,18,21-22,35H,15H2,1-6H3,(H,33,38)(H,34,36);2*1-2H3
InChIKeyNIUFECIKQXLSHN-UHFFFAOYSA-N
XLogP6.77
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.72
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate
CID 172569367
(2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid
CID 172569217
(2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 172569492
(2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid
CID 172569176
methyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]propanoate
CID 172569497
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
tert-butyl N-[4-(3-chloropropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 141301552
benzyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoate
CID 11059968
(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 11200656
tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 118389623
tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoate
CID 13267555

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane?
The IUPAC name of tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane (CID 172569366) is tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane.
What is the SMILES notation for tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane?
The canonical SMILES for tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane is CC.CC.CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)C(=O)NC(C(=O)OC(C)(C)C)c1cccc(OC(F)(F)F)c1F.
What is the InChIKey of tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane?
The InChIKey is NIUFECIKQXLSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4N2O7.2C2H6/c1-26(2,3)40-24(37)21(17-13-10-14-19(20(17)29)39-28(30,31)32)34-23(36)22(35)18(15-16-11-8-7-9-12-16)33-25(38)41-27(4,5)6;2*1-2/h7-14,18,21-22,35H,15H2,1-6H3,(H,33,38)(H,34,36);2*1-2H3.
What are the key properties of tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane?
tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane has a molecular weight of 646.72 g/mol, XLogP of 6.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane is sourced from PubChem (CID 172569366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).