(1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-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

C30H40F3N5O4 — CID 170632214

About (1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-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

(1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-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 170632214) has the molecular formula C30H40F3N5O4 and a molecular weight of 591.68 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-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: (1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-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: 170632214
• Molecular Formula: C30H40F3N5O4
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.30
• IUPAC Name: (1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-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)CCc2[nH]c(=O)c(CC(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)cc2C1
• InChI: InChI=1S/C30H40F3N5O4/c1-27(2,3)22(37-26(42)30(31,32)33)25(41)38-14-18-20(29(18,6)7)21(38)24(40)35-17(13-34)11-15-10-16-12-28(4,5)9-8-19(16)36-23(15)39/h10,17-18,20-22H,8-9,11-12,14H2,1-7H3,(H,35,40)(H,36,39)(H,37,42)/t17?,18-,20-,21-,22+/m0/s1
• InChIKey: JEHRPYGSRGBPNZ-KGZGCZEESA-N
• XLogP: 3.02
• TPSA: 135.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-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 (1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-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 170632214) is (1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-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 (1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-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 (1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-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)CCc2[nH]c(=O)c(CC(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)cc2C1.

What is the InChIKey of (1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-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 JEHRPYGSRGBPNZ-KGZGCZEESA-N. The full InChI is InChI=1S/C30H40F3N5O4/c1-27(2,3)22(37-26(42)30(31,32)33)25(41)38-14-18-20(29(18,6)7)21(38)24(40)35-17(13-34)11-15-10-16-12-28(4,5)9-8-19(16)36-23(15)39/h10,17-18,20-22H,8-9,11-12,14H2,1-7H3,(H,35,40)(H,36,39)(H,37,42)/t17?,18-,20-,21-,22+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-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?

(1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-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 591.68 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-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 170632214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).