(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate

C40H55F3N6O9S — CID 162546113

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate (PubChem CID 162546113) has the molecular formula C40H55F3N6O9S and a molecular weight of 852.97 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate
• PubChem CID: 162546113
• Molecular Formula: C40H55F3N6O9S
• Molecular Weight: 852.97 g/mol
• Exact Mass: 852.37
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate
• SMILES: COc1nnc(O[C@@H]2C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C[C@H](C)CC/C=C\[C@@H]3CCCC[C@@H]3C(=O)NS(=O)(=O)C3CC3)C2)c2ccccc12
• InChI: InChI=1S/C40H55F3N6O9S/c1-23(12-6-7-13-25-14-8-9-15-28(25)34(51)48-59(54,55)27-18-19-27)20-24(2)32(45-38(53)58-39(3,4)40(41,42)43)37(52)49-22-26(21-31(49)33(44)50)57-36-30-17-11-10-16-29(30)35(56-5)46-47-36/h7,10-11,13,16-17,23-28,31-32H,6,8-9,12,14-15,18-22H2,1-5H3,(H2,44,50)(H,45,53)(H,48,51)/b13-7-/t23-,24-,25-,26-,28+,31+,32+/m1/s1
• InChIKey: UXQAWIURQFIUSW-OHXSDXBPSA-N
• XLogP: 5.32
• TPSA: 209.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.97
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate (CID 162546113) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate is COc1nnc(O[C@@H]2C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C[C@H](C)CC/C=C\[C@@H]3CCCC[C@@H]3C(=O)NS(=O)(=O)C3CC3)C2)c2ccccc12.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate?

The InChIKey is UXQAWIURQFIUSW-OHXSDXBPSA-N. The full InChI is InChI=1S/C40H55F3N6O9S/c1-23(12-6-7-13-25-14-8-9-15-28(25)34(51)48-59(54,55)27-18-19-27)20-24(2)32(45-38(53)58-39(3,4)40(41,42)43)37(52)49-22-26(21-31(49)33(44)50)57-36-30-17-11-10-16-29(30)35(56-5)46-47-36/h7,10-11,13,16-17,23-28,31-32H,6,8-9,12,14-15,18-22H2,1-5H3,(H2,44,50)(H,45,53)(H,48,51)/b13-7-/t23-,24-,25-,26-,28+,31+,32+/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate has a molecular weight of 852.97 g/mol, XLogP of 5.32, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate is sourced from PubChem (CID 162546113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).