(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H33F4N5O6 — CID 169193464

IUPAC(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1Oc3cccc(F)c3NC1=O)C(N)=O)C2(C)C
InChIInChI=1S/C27H33F4N5O6/c1-25(2,3)19(35-24(41)27(29,30)31)23(40)36-10-11-16(26(11,4)5)18(36)22(39)33-13(20(32)37)9-15-21(38)34-17-12(28)7-6-8-14(17)42-15/h6-8,11,13,15-16,18-19H,9-10H2,1-5H3,(H2,32,37)(H,33,39)(H,34,38)(H,35,41)/t11-,13-,15-,16-,18-,19+/m0/s1
InChIKeyDEPUDOCRUDFXHJ-ZEVKEGDHSA-N
MW599.58 g/mol
LogP1.46
Rot. Bonds7

About (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169193464) has the molecular formula C27H33F4N5O6 and a molecular weight of 599.58 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169193464
Molecular FormulaC27H33F4N5O6
Molecular Weight599.58 g/mol
Exact Mass599.24
IUPAC Name(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1Oc3cccc(F)c3NC1=O)C(N)=O)C2(C)C
InChIInChI=1S/C27H33F4N5O6/c1-25(2,3)19(35-24(41)27(29,30)31)23(40)36-10-11-16(26(11,4)5)18(36)22(39)33-13(20(32)37)9-15-21(38)34-17-12(28)7-6-8-14(17)42-15/h6-8,11,13,15-16,18-19H,9-10H2,1-5H3,(H2,32,37)(H,33,39)(H,34,38)(H,35,41)/t11-,13-,15-,16-,18-,19+/m0/s1
InChIKeyDEPUDOCRUDFXHJ-ZEVKEGDHSA-N
XLogP1.46
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.58
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169193464) is (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1Oc3cccc(F)c3NC1=O)C(N)=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is DEPUDOCRUDFXHJ-ZEVKEGDHSA-N. The full InChI is InChI=1S/C27H33F4N5O6/c1-25(2,3)19(35-24(41)27(29,30)31)23(40)36-10-11-16(26(11,4)5)18(36)22(39)33-13(20(32)37)9-15-21(38)34-17-12(28)7-6-8-14(17)42-15/h6-8,11,13,15-16,18-19H,9-10H2,1-5H3,(H2,32,37)(H,33,39)(H,34,38)(H,35,41)/t11-,13-,15-,16-,18-,19+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 599.58 g/mol, XLogP of 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-5-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169193464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).