(1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H34F8N4O6 — CID 177280018

About (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 177280018) has the molecular formula C30H34F8N4O6 and a molecular weight of 698.61 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 177280018
• Molecular Formula: C30H34F8N4O6
• Molecular Weight: 698.61 g/mol
• Exact Mass: 698.24
• IUPAC Name: (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC[C@H](C(NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C)C(F)(F)F
• InChI: InChI=1S/C30H34F8N4O6/c1-4-15(29(33,34)35)22(41-27(47)30(36,37)38)26(46)42-11-16-21(28(16,2)3)23(42)25(45)40-18(9-13-7-8-39-24(13)44)19(43)12-48-20-6-5-14(31)10-17(20)32/h5-6,10,13,15-16,18,21-23H,4,7-9,11-12H2,1-3H3,(H,39,44)(H,40,45)(H,41,47)/t13-,15+,16-,18-,21-,22?,23-/m0/s1
• InChIKey: HUNJXRDMYXTWJF-JCLSPTKUSA-N
• XLogP: 3.04
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.61
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 177280018) is (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC[C@H](C(NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C)C(F)(F)F.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is HUNJXRDMYXTWJF-JCLSPTKUSA-N. The full InChI is InChI=1S/C30H34F8N4O6/c1-4-15(29(33,34)35)22(41-27(47)30(36,37)38)26(46)42-11-16-21(28(16,2)3)23(42)25(45)40-18(9-13-7-8-39-24(13)44)19(43)12-48-20-6-5-14(31)10-17(20)32/h5-6,10,13,15-16,18,21-23H,4,7-9,11-12H2,1-3H3,(H,39,44)(H,40,45)(H,41,47)/t13-,15+,16-,18-,21-,22?,23-/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 698.61 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[(3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 177280018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).