(1R,2S,5S)-N-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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

C27H36F3N5O4 — CID 169193622

About (1R,2S,5S)-N-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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 169193622) has the molecular formula C27H36F3N5O4 and a molecular weight of 551.61 g/mol. Its IUPAC name is (1R,2S,5S)-N-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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: 169193622
• Molecular Formula: C27H36F3N5O4
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.27
• IUPAC Name: (1R,2S,5S)-N-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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)=O)C1CCCc3ccncc31)C2(C)C
• InChI: InChI=1S/C27H36F3N5O4/c1-25(2,3)20(34-24(39)27(28,29)30)23(38)35-12-16-17(26(16,4)5)19(35)22(37)33-18(21(31)36)14-8-6-7-13-9-10-32-11-15(13)14/h9-11,14,16-20H,6-8,12H2,1-5H3,(H2,31,36)(H,33,37)(H,34,39)/t14?,16-,17-,18?,19-,20+/m0/s1
• InChIKey: LUWXWSCBPMMAER-WMOISLKRSA-N
• XLogP: 2.05
• TPSA: 134.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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 169193622) is (1R,2S,5S)-N-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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)=O)C1CCCc3ccncc31)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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 LUWXWSCBPMMAER-WMOISLKRSA-N. The full InChI is InChI=1S/C27H36F3N5O4/c1-25(2,3)20(34-24(39)27(28,29)30)23(38)35-12-16-17(26(16,4)5)19(35)22(37)33-18(21(31)36)14-8-6-7-13-9-10-32-11-15(13)14/h9-11,14,16-20H,6-8,12H2,1-5H3,(H2,31,36)(H,33,37)(H,34,39)/t14?,16-,17-,18?,19-,20+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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 551.61 g/mol, XLogP of 2.05, 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-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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 169193622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).