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

C29H36F3N5O6 — CID 169193194

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

(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169193194) has the molecular formula C29H36F3N5O6 and a molecular weight of 607.63 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 169193194
• Molecular Formula: C29H36F3N5O6
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.26
• IUPAC Name: (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(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[C@@H]1Oc3ccc(F)cc3NC1=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C29H36F3N5O6/c1-12(2)21(36-24(39)13-9-29(31,32)10-13)27(42)37-11-15-20(28(15,3)4)22(37)26(41)35-17(23(33)38)8-19-25(40)34-16-7-14(30)5-6-18(16)43-19/h5-7,12-13,15,17,19-22H,8-11H2,1-4H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t15-,17-,19-,20-,21-,22-/m0/s1
• InChIKey: UUPPBSYHEPUSJF-PQFIYUSLSA-N
• XLogP: 1.55
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169193194) is (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(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[C@@H]1Oc3ccc(F)cc3NC1=O)C(N)=O)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is UUPPBSYHEPUSJF-PQFIYUSLSA-N. The full InChI is InChI=1S/C29H36F3N5O6/c1-12(2)21(36-24(39)13-9-29(31,32)10-13)27(42)37-11-15-20(28(15,3)4)22(37)26(41)35-17(23(33)38)8-19-25(40)34-16-7-14(30)5-6-18(16)43-19/h5-7,12-13,15,17,19-22H,8-11H2,1-4H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t15-,17-,19-,20-,21-,22-/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 607.63 g/mol, XLogP of 1.55, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169193194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).