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

C26H29F4N5O5 — CID 169193321

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(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#N)C[C@@H]1Oc3ccc(F)cc3NC1=O)C2(C)C
InChIInChI=1S/C26H29F4N5O5/c1-11(2)19(34-24(39)26(28,29)30)23(38)35-10-14-18(25(14,3)4)20(35)22(37)32-13(9-31)8-17-21(36)33-15-7-12(27)5-6-16(15)40-17/h5-7,11,13-14,17-20H,8,10H2,1-4H3,(H,32,37)(H,33,36)(H,34,39)/t13-,14-,17-,18-,19-,20-/m0/s1
InChIKeyDOANDUMQAFUZHW-LMYCGTSZSA-N
MW567.54 g/mol
LogP2.11
Rot. Bonds7

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

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169193321) has the molecular formula C26H29F4N5O5 and a molecular weight of 567.54 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169193321
Molecular FormulaC26H29F4N5O5
Molecular Weight567.54 g/mol
Exact Mass567.21
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(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#N)C[C@@H]1Oc3ccc(F)cc3NC1=O)C2(C)C
InChIInChI=1S/C26H29F4N5O5/c1-11(2)19(34-24(39)26(28,29)30)23(38)35-10-14-18(25(14,3)4)20(35)22(37)32-13(9-31)8-17-21(36)33-15-7-12(27)5-6-16(15)40-17/h5-7,11,13-14,17-20H,8,10H2,1-4H3,(H,32,37)(H,33,36)(H,34,39)/t13-,14-,17-,18-,19-,20-/m0/s1
InChIKeyDOANDUMQAFUZHW-LMYCGTSZSA-N
XLogP2.11
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.54
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169193321) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(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#N)C[C@@H]1Oc3ccc(F)cc3NC1=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is DOANDUMQAFUZHW-LMYCGTSZSA-N. The full InChI is InChI=1S/C26H29F4N5O5/c1-11(2)19(34-24(39)26(28,29)30)23(38)35-10-14-18(25(14,3)4)20(35)22(37)32-13(9-31)8-17-21(36)33-15-7-12(27)5-6-16(15)40-17/h5-7,11,13-14,17-20H,8,10H2,1-4H3,(H,32,37)(H,33,36)(H,34,39)/t13-,14-,17-,18-,19-,20-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 567.54 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169193321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).