(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H37F2N5O6 — CID 169194406

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169194406) has the molecular formula C30H37F2N5O6 and a molecular weight of 601.65 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 169194406
• Molecular Formula: C30H37F2N5O6
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.27
• IUPAC Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)[C@@H]1CCOC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1Oc3cc(F)c(F)cc3NC1=O)C2(C)C
• InChI: InChI=1S/C30H37F2N5O6/c1-29(2,3)24(36-25(38)14-6-7-42-13-14)28(41)37-12-16-22(30(16,4)5)23(37)27(40)34-15(11-33)8-21-26(39)35-19-9-17(31)18(32)10-20(19)43-21/h9-10,14-16,21-24H,6-8,12-13H2,1-5H3,(H,34,40)(H,35,39)(H,36,38)/t14-,15+,16+,21+,22+,23+,24-/m1/s1
• InChIKey: FWBNCWVARKRBOP-WJBFCIOUSA-N
• XLogP: 2.11
• TPSA: 149.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169194406) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-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)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)[C@@H]1CCOC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1Oc3cc(F)c(F)cc3NC1=O)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is FWBNCWVARKRBOP-WJBFCIOUSA-N. The full InChI is InChI=1S/C30H37F2N5O6/c1-29(2,3)24(36-25(38)14-6-7-42-13-14)28(41)37-12-16-22(30(16,4)5)23(37)27(40)34-15(11-33)8-21-26(39)35-19-9-17(31)18(32)10-20(19)43-21/h9-10,14-16,21-24H,6-8,12-13H2,1-5H3,(H,34,40)(H,35,39)(H,36,38)/t14-,15+,16+,21+,22+,23+,24-/m1/s1.

What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 2.11, 7 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)-6,7-difluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169194406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).