N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H32F3N5O5 — CID 175933852

About N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 175933852) has the molecular formula C27H32F3N5O5 and a molecular weight of 563.58 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 175933852
• Molecular Formula: C27H32F3N5O5
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.24
• IUPAC Name: N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)C2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(C(=O)N[C@H](C#N)C[C@@H]3Oc4ccccc4NC3=O)C21
• InChI: InChI=1S/C27H32F3N5O5/c1-25(2,3)20(34-24(39)27(28,29)30)23(38)35-12-14-18(26(14,4)5)19(35)22(37)32-13(11-31)10-17-21(36)33-15-8-6-7-9-16(15)40-17/h6-9,13-14,17-20H,10,12H2,1-5H3,(H,32,37)(H,33,36)(H,34,39)/t13-,14?,17-,18?,19?,20+/m0/s1
• InChIKey: GKMVMPJWWVMPQE-KDZCUFRISA-N
• XLogP: 2.36
• TPSA: 140.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 175933852) is N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)C2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(C(=O)N[C@H](C#N)C[C@@H]3Oc4ccccc4NC3=O)C21.

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

The InChIKey is GKMVMPJWWVMPQE-KDZCUFRISA-N. The full InChI is InChI=1S/C27H32F3N5O5/c1-25(2,3)20(34-24(39)27(28,29)30)23(38)35-12-14-18(26(14,4)5)19(35)22(37)32-13(11-31)10-17-21(36)33-15-8-6-7-9-16(15)40-17/h6-9,13-14,17-20H,10,12H2,1-5H3,(H,32,37)(H,33,36)(H,34,39)/t13-,14?,17-,18?,19?,20+/m0/s1.

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

N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 563.58 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 175933852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).