(1R,2S,5S)-N-[1-cyano-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-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

C28H36F3N5O4 — CID 170632025

About (1R,2S,5S)-N-[1-cyano-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-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-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-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 170632025) has the molecular formula C28H36F3N5O4 and a molecular weight of 563.62 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyano-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-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-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-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: 170632025
• Molecular Formula: C28H36F3N5O4
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.27
• IUPAC Name: (1R,2S,5S)-N-[1-cyano-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-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: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)Cc1cc3c([nH]c1=O)CCCC3)C2(C)C
• InChI: InChI=1S/C28H36F3N5O4/c1-26(2,3)21(35-25(40)28(29,30)31)24(39)36-13-17-19(27(17,4)5)20(36)23(38)33-16(12-32)11-15-10-14-8-6-7-9-18(14)34-22(15)37/h10,16-17,19-21H,6-9,11,13H2,1-5H3,(H,33,38)(H,34,37)(H,35,40)/t16?,17-,19-,20-,21+/m0/s1
• InChIKey: UMPFONAVJBERIL-LWKDCUQFSA-N
• XLogP: 2.38
• TPSA: 135.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	2.38
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-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-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-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-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 170632025) is (1R,2S,5S)-N-[1-cyano-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-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-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-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-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-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 CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)Cc1cc3c([nH]c1=O)CCCC3)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[1-cyano-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-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 UMPFONAVJBERIL-LWKDCUQFSA-N. The full InChI is InChI=1S/C28H36F3N5O4/c1-26(2,3)21(35-25(40)28(29,30)31)24(39)36-13-17-19(27(17,4)5)20(36)23(38)33-16(12-32)11-15-10-14-8-6-7-9-18(14)34-22(15)37/h10,16-17,19-21H,6-9,11,13H2,1-5H3,(H,33,38)(H,34,37)(H,35,40)/t16?,17-,19-,20-,21+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-cyano-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-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-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-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 563.62 g/mol, XLogP of 2.38, 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-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-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 170632025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).