(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H34F3N5O5 — CID 169193447

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3Oc4cc(F)ccc4NC3=O)N(C(=O)[C@H](CC3CC3)NC(=O)C3CC(F)(F)C3)C[C@@H]21
InChIInChI=1S/C30H34F3N5O5/c1-29(2)18-13-38(28(42)20(7-14-3-4-14)37-25(39)15-10-30(32,33)11-15)24(23(18)29)27(41)35-17(12-34)9-22-26(40)36-19-6-5-16(31)8-21(19)43-22/h5-6,8,14-15,17-18,20,22-24H,3-4,7,9-11,13H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)/t17-,18-,20-,22-,23-,24-/m0/s1
InChIKeyJVNRZSAHPBLZPF-ZTKOSPEZSA-N
MW601.63 g/mol
LogP2.74
Rot. Bonds9

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169193447) has the molecular formula C30H34F3N5O5 and a molecular weight of 601.63 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169193447
Molecular FormulaC30H34F3N5O5
Molecular Weight601.63 g/mol
Exact Mass601.25
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3Oc4cc(F)ccc4NC3=O)N(C(=O)[C@H](CC3CC3)NC(=O)C3CC(F)(F)C3)C[C@@H]21
InChIInChI=1S/C30H34F3N5O5/c1-29(2)18-13-38(28(42)20(7-14-3-4-14)37-25(39)15-10-30(32,33)11-15)24(23(18)29)27(41)35-17(12-34)9-22-26(40)36-19-6-5-16(31)8-21(19)43-22/h5-6,8,14-15,17-18,20,22-24H,3-4,7,9-11,13H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)/t17-,18-,20-,22-,23-,24-/m0/s1
InChIKeyJVNRZSAHPBLZPF-ZTKOSPEZSA-N
XLogP2.74
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-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)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169193447) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-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)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3Oc4cc(F)ccc4NC3=O)N(C(=O)[C@H](CC3CC3)NC(=O)C3CC(F)(F)C3)C[C@@H]21.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is JVNRZSAHPBLZPF-ZTKOSPEZSA-N. The full InChI is InChI=1S/C30H34F3N5O5/c1-29(2)18-13-38(28(42)20(7-14-3-4-14)37-25(39)15-10-30(32,33)11-15)24(23(18)29)27(41)35-17(12-34)9-22-26(40)36-19-6-5-16(31)8-21(19)43-22/h5-6,8,14-15,17-18,20,22-24H,3-4,7,9-11,13H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)/t17-,18-,20-,22-,23-,24-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 601.63 g/mol, XLogP of 2.74, 9 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)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3-cyclopropyl-2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169193447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).