(1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H32F3N3O7 — CID 166170511

About (1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166170511) has the molecular formula C26H32F3N3O7 and a molecular weight of 555.55 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 166170511
• Molecular Formula: C26H32F3N3O7
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.22
• IUPAC Name: (1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: COc1ccccc1[C@@H](O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F)C2(C)C
• InChI: InChI=1S/C26H32F3N3O7/c1-25(2)15-11-32(24(37)21(34)14-6-4-5-7-18(14)38-3)20(19(15)25)23(36)31-16(10-13-8-9-30-22(13)35)17(33)12-39-26(27,28)29/h4-7,13,15-16,19-21,34H,8-12H2,1-3H3,(H,30,35)(H,31,36)/t13-,15-,16-,19-,20-,21+/m0/s1
• InChIKey: OGVZAKRNEINRKO-VKCVDHNXSA-N
• XLogP: 1.33
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166170511) is (1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is COc1ccccc1[C@@H](O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is OGVZAKRNEINRKO-VKCVDHNXSA-N. The full InChI is InChI=1S/C26H32F3N3O7/c1-25(2)15-11-32(24(37)21(34)14-6-4-5-7-18(14)38-3)20(19(15)25)23(36)31-16(10-13-8-9-30-22(13)35)17(33)12-39-26(27,28)29/h4-7,13,15-16,19-21,34H,8-12H2,1-3H3,(H,30,35)(H,31,36)/t13-,15-,16-,19-,20-,21+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 555.55 g/mol, XLogP of 1.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166170511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).