(1R,2S,5S)-N-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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

C28H32F5N5O5 — CID 170632047

About (1R,2S,5S)-N-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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 170632047) has the molecular formula C28H32F5N5O5 and a molecular weight of 613.58 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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: 170632047
• Molecular Formula: C28H32F5N5O5
• Molecular Weight: 613.58 g/mol
• Exact Mass: 613.23
• IUPAC Name: (1R,2S,5S)-N-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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)N[C@@H](Cc1cc3cc(F)c(F)cc3[nH]c1=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C28H32F5N5O5/c1-26(2,3)20(37-25(43)28(31,32)33)24(42)38-10-13-18(27(13,4)5)19(38)23(41)36-17(21(34)39)8-12-6-11-7-14(29)15(30)9-16(11)35-22(12)40/h6-7,9,13,17-20H,8,10H2,1-5H3,(H2,34,39)(H,35,40)(H,36,41)(H,37,43)/t13-,17-,18-,19-,20+/m0/s1
• InChIKey: NPWZJXRJOXMECC-UGVJRFNBSA-N
• XLogP: 1.90
• 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	613.58
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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 170632047) is (1R,2S,5S)-N-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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)N[C@@H](Cc1cc3cc(F)c(F)cc3[nH]c1=O)C(N)=O)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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 NPWZJXRJOXMECC-UGVJRFNBSA-N. The full InChI is InChI=1S/C28H32F5N5O5/c1-26(2,3)20(37-25(43)28(31,32)33)24(42)38-10-13-18(27(13,4)5)19(38)23(41)36-17(21(34)39)8-12-6-11-7-14(29)15(30)9-16(11)35-22(12)40/h6-7,9,13,17-20H,8,10H2,1-5H3,(H2,34,39)(H,35,40)(H,36,41)(H,37,43)/t13-,17-,18-,19-,20+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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 613.58 g/mol, XLogP of 1.90, 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-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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 170632047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).