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

C30H36F3N5O6 — CID 169193165

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOC(C)(C)[C@H](NC(=O)C1CC(F)(F)C1)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/C30H36F3N5O6/c1-28(2)17-13-38(27(42)23(29(3,4)43-5)37-24(39)14-10-30(32,33)11-14)22(21(17)28)26(41)35-16(12-34)9-20-25(40)36-18-8-15(31)6-7-19(18)44-20/h6-8,14,16-17,20-23H,9-11,13H2,1-5H3,(H,35,41)(H,36,40)(H,37,39)/t16-,17-,20-,21-,22-,23+/m0/s1
InChIKeyWVEYQPRNGFWECD-GMNINMNUSA-N
MW619.64 g/mol
LogP2.36
Rot. Bonds9

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-6,6-dimethyl-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]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169193165) has the molecular formula C30H36F3N5O6 and a molecular weight of 619.64 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]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-6,6-dimethyl-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]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169193165
Molecular FormulaC30H36F3N5O6
Molecular Weight619.64 g/mol
Exact Mass619.26
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOC(C)(C)[C@H](NC(=O)C1CC(F)(F)C1)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/C30H36F3N5O6/c1-28(2)17-13-38(27(42)23(29(3,4)43-5)37-24(39)14-10-30(32,33)11-14)22(21(17)28)26(41)35-16(12-34)9-20-25(40)36-18-8-15(31)6-7-19(18)44-20/h6-8,14,16-17,20-23H,9-11,13H2,1-5H3,(H,35,41)(H,36,40)(H,37,39)/t16-,17-,20-,21-,22-,23+/m0/s1
InChIKeyWVEYQPRNGFWECD-GMNINMNUSA-N
XLogP2.36
TPSA149.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.64
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-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-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-6,6-dimethyl-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]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169193165) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-6,6-dimethyl-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]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-6,6-dimethyl-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]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is COC(C)(C)[C@H](NC(=O)C1CC(F)(F)C1)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]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is WVEYQPRNGFWECD-GMNINMNUSA-N. The full InChI is InChI=1S/C30H36F3N5O6/c1-28(2)17-13-38(27(42)23(29(3,4)43-5)37-24(39)14-10-30(32,33)11-14)22(21(17)28)26(41)35-16(12-34)9-20-25(40)36-18-8-15(31)6-7-19(18)44-20/h6-8,14,16-17,20-23H,9-11,13H2,1-5H3,(H,35,41)(H,36,40)(H,37,39)/t16-,17-,20-,21-,22-,23+/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]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-6,6-dimethyl-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]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 619.64 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methoxy-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169193165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).