(1R,2S,5S)-N-[1-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H36F5N5O5 — CID 170632128

About (1R,2S,5S)-N-[1-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-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-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-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 170632128) has the molecular formula C28H36F5N5O5 and a molecular weight of 617.62 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-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-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-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: 170632128
• Molecular Formula: C28H36F5N5O5
• Molecular Weight: 617.62 g/mol
• Exact Mass: 617.26
• IUPAC Name: (1R,2S,5S)-N-[1-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-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(Cc1cc3c([nH]c1=O)CCC(F)(F)C3)C(N)=O)C2(C)C
• InChI: InChI=1S/C28H36F5N5O5/c1-25(2,3)19(37-24(43)28(31,32)33)23(42)38-11-14-17(26(14,4)5)18(38)22(41)36-16(20(34)39)9-12-8-13-10-27(29,30)7-6-15(13)35-21(12)40/h8,14,16-19H,6-7,9-11H2,1-5H3,(H2,34,39)(H,35,40)(H,36,41)(H,37,43)/t14-,16?,17-,18-,19+/m0/s1
• InChIKey: HCGWMPAMRNIPOP-SBXRHNTMSA-N
• XLogP: 1.59
• TPSA: 154.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.62
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-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-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170632128) is (1R,2S,5S)-N-[1-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-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-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-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-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-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(Cc1cc3c([nH]c1=O)CCC(F)(F)C3)C(N)=O)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[1-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-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 HCGWMPAMRNIPOP-SBXRHNTMSA-N. The full InChI is InChI=1S/C28H36F5N5O5/c1-25(2,3)19(37-24(43)28(31,32)33)23(42)38-11-14-17(26(14,4)5)18(38)22(41)36-16(20(34)39)9-12-8-13-10-27(29,30)7-6-15(13)35-21(12)40/h8,14,16-19H,6-7,9-11H2,1-5H3,(H2,34,39)(H,35,40)(H,36,41)(H,37,43)/t14-,16?,17-,18-,19+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-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-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-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 617.62 g/mol, XLogP of 1.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-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 170632128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).