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

C27H32F2N6O6 — CID 169194397

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-pyrido[4,3-b][1,4]oxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-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)-3-oxo-4H-pyrido[4,3-b][1,4]oxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169194397) has the molecular formula C27H32F2N6O6 and a molecular weight of 574.59 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-pyrido[4,3-b][1,4]oxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-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)-3-oxo-4H-pyrido[4,3-b][1,4]oxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 169194397
• Molecular Formula: C27H32F2N6O6
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.24
• IUPAC Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-pyrido[4,3-b][1,4]oxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3Oc4ccncc4NC3=O)N(C(=O)[C@H](CC(F)F)NC(=O)[C@H]3CCOC3)C[C@@H]21
• InChI: InChI=1S/C27H32F2N6O6/c1-27(2)15-11-35(26(39)16(8-20(28)29)33-23(36)13-4-6-40-12-13)22(21(15)27)25(38)32-14(9-30)7-19-24(37)34-17-10-31-5-3-18(17)41-19/h3,5,10,13-16,19-22H,4,6-8,11-12H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)/t13-,14-,15-,16-,19-,21-,22-/m0/s1
• InChIKey: KJDWYVONJVMWMG-YOMSBLTCSA-N
• XLogP: 0.84
• TPSA: 162.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-pyrido[4,3-b][1,4]oxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-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)-3-oxo-4H-pyrido[4,3-b][1,4]oxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169194397) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-pyrido[4,3-b][1,4]oxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-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)-3-oxo-4H-pyrido[4,3-b][1,4]oxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-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)-3-oxo-4H-pyrido[4,3-b][1,4]oxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-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]3Oc4ccncc4NC3=O)N(C(=O)[C@H](CC(F)F)NC(=O)[C@H]3CCOC3)C[C@@H]21.

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

The InChIKey is KJDWYVONJVMWMG-YOMSBLTCSA-N. The full InChI is InChI=1S/C27H32F2N6O6/c1-27(2)15-11-35(26(39)16(8-20(28)29)33-23(36)13-4-6-40-12-13)22(21(15)27)25(38)32-14(9-30)7-19-24(37)34-17-10-31-5-3-18(17)41-19/h3,5,10,13-16,19-22H,4,6-8,11-12H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)/t13-,14-,15-,16-,19-,21-,22-/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-pyrido[4,3-b][1,4]oxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-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)-3-oxo-4H-pyrido[4,3-b][1,4]oxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 574.59 g/mol, XLogP of 0.84, 9 rotatable bonds, 3 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)-3-oxo-4H-pyrido[4,3-b][1,4]oxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169194397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).