methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C28H39F3N6O7 — CID 165393939

About methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 165393939) has the molecular formula C28H39F3N6O7 and a molecular weight of 628.65 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 165393939
• Molecular Formula: C28H39F3N6O7
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.28
• IUPAC Name: methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cc(C(F)(F)F)nn1C)C2(C)C)C(C)C
• InChI: InChI=1S/C28H39F3N6O7/c1-13(2)21(34-26(42)43-6)25(41)37-11-15-20(27(15,3)4)22(37)24(40)33-16(9-14-7-8-32-23(14)39)17(38)12-44-19-10-18(28(29,30)31)35-36(19)5/h10,13-16,20-22H,7-9,11-12H2,1-6H3,(H,32,39)(H,33,40)(H,34,42)/t14-,15-,16-,20-,21-,22-/m0/s1
• InChIKey: MESASYDXMFQDLH-WTBWUFSISA-N
• XLogP: 1.26
• TPSA: 160.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 165393939) is methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cc(C(F)(F)F)nn1C)C2(C)C)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MESASYDXMFQDLH-WTBWUFSISA-N. The full InChI is InChI=1S/C28H39F3N6O7/c1-13(2)21(34-26(42)43-6)25(41)37-11-15-20(27(15,3)4)22(37)24(40)33-16(9-14-7-8-32-23(14)39)17(38)12-44-19-10-18(28(29,30)31)35-36(19)5/h10,13-16,20-22H,7-9,11-12H2,1-6H3,(H,32,39)(H,33,40)(H,34,42)/t14-,15-,16-,20-,21-,22-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 628.65 g/mol, XLogP of 1.26, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 165393939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).