tert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate

C37H35F6N5O4 — CID 146627248

IUPACtert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)c4cc(F)ccc4n(C)c3=O)c3nccnc23)C(=O)OC(C)(C)C)c(F)c1)C(F)(F)F
InChIInChI=1S/C37H35F6N5O4/c1-7-28(37(41,42)43)46-21-16-24(39)30(25(40)17-21)33(49)47-26(35(51)52-36(3,4)5)14-19-8-10-22(32-31(19)44-12-13-45-32)29-18(2)23-15-20(38)9-11-27(23)48(6)34(29)50/h8-13,15-17,26,28,46H,7,14H2,1-6H3,(H,47,49)/t26-,28+/m0/s1
InChIKeyJSUMFODYSPENOH-XTEPFMGCSA-N
MW727.71 g/mol
LogP7.31
Rot. Bonds9

About tert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate

tert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate (PubChem CID 146627248) has the molecular formula C37H35F6N5O4 and a molecular weight of 727.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate
PubChem CID146627248
Molecular FormulaC37H35F6N5O4
Molecular Weight727.71 g/mol
Exact Mass727.26
IUPAC Nametert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)c4cc(F)ccc4n(C)c3=O)c3nccnc23)C(=O)OC(C)(C)C)c(F)c1)C(F)(F)F
InChIInChI=1S/C37H35F6N5O4/c1-7-28(37(41,42)43)46-21-16-24(39)30(25(40)17-21)33(49)47-26(35(51)52-36(3,4)5)14-19-8-10-22(32-31(19)44-12-13-45-32)29-18(2)23-15-20(38)9-11-27(23)48(6)34(29)50/h8-13,15-17,26,28,46H,7,14H2,1-6H3,(H,47,49)/t26-,28+/m0/s1
InChIKeyJSUMFODYSPENOH-XTEPFMGCSA-N
XLogP7.31
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.71
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate (CID 146627248) is tert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)c4cc(F)ccc4n(C)c3=O)c3nccnc23)C(=O)OC(C)(C)C)c(F)c1)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate?
The InChIKey is JSUMFODYSPENOH-XTEPFMGCSA-N. The full InChI is InChI=1S/C37H35F6N5O4/c1-7-28(37(41,42)43)46-21-16-24(39)30(25(40)17-21)33(49)47-26(35(51)52-36(3,4)5)14-19-8-10-22(32-31(19)44-12-13-45-32)29-18(2)23-15-20(38)9-11-27(23)48(6)34(29)50/h8-13,15-17,26,28,46H,7,14H2,1-6H3,(H,47,49)/t26-,28+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate?
tert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate has a molecular weight of 727.71 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinoxalin-5-yl]propanoate is sourced from PubChem (CID 146627248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).