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

C30H38FN5O7 — CID 169194331

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4-hydroxy-3,3-dimethyl-2-[[(3S)-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-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4-hydroxy-3,3-dimethyl-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169194331) has the molecular formula C30H38FN5O7 and a molecular weight of 599.66 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)-4-hydroxy-3,3-dimethyl-2-[[(3S)-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-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4-hydroxy-3,3-dimethyl-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 169194331
• Molecular Formula: C30H38FN5O7
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.28
• IUPAC Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4-hydroxy-3,3-dimethyl-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(CO)[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]1Oc3ccc(F)cc3NC1=O)C2(C)C
• InChI: InChI=1S/C30H38FN5O7/c1-29(2,14-37)24(35-25(38)15-7-8-42-13-15)28(41)36-12-18-22(30(18,3)4)23(36)27(40)33-17(11-32)10-21-26(39)34-19-9-16(31)5-6-20(19)43-21/h5-6,9,15,17-18,21-24,37H,7-8,10,12-14H2,1-4H3,(H,33,40)(H,34,39)(H,35,38)/t15-,17-,18-,21-,22-,23-,24+/m0/s1
• InChIKey: JTYLPAUYKCEJCP-SUSAODIDSA-N
• XLogP: 0.95
• TPSA: 170.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-4-hydroxy-3,3-dimethyl-2-[[(3S)-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-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4-hydroxy-3,3-dimethyl-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169194331) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4-hydroxy-3,3-dimethyl-2-[[(3S)-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-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4-hydroxy-3,3-dimethyl-2-[[(3S)-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-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4-hydroxy-3,3-dimethyl-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(CO)[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]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)-4-hydroxy-3,3-dimethyl-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is JTYLPAUYKCEJCP-SUSAODIDSA-N. The full InChI is InChI=1S/C30H38FN5O7/c1-29(2,14-37)24(35-25(38)15-7-8-42-13-15)28(41)36-12-18-22(30(18,3)4)23(36)27(40)33-17(11-32)10-21-26(39)34-19-9-16(31)5-6-20(19)43-21/h5-6,9,15,17-18,21-24,37H,7-8,10,12-14H2,1-4H3,(H,33,40)(H,34,39)(H,35,38)/t15-,17-,18-,21-,22-,23-,24+/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)-4-hydroxy-3,3-dimethyl-2-[[(3S)-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-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4-hydroxy-3,3-dimethyl-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 599.66 g/mol, XLogP of 0.95, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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)-4-hydroxy-3,3-dimethyl-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169194331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).