tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate

C34H41F6N5O10S — CID 25214703

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate (PubChem CID 25214703) has the molecular formula C34H41F6N5O10S and a molecular weight of 825.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate
• PubChem CID: 25214703
• Molecular Formula: C34H41F6N5O10S
• Molecular Weight: 825.78 g/mol
• Exact Mass: 825.25
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C(F)(F)F)C(F)(F)F)C(=O)NS(=O)(=O)OC1CC1
• InChI: InChI=1S/C34H41F6N5O10S/c1-6-18-15-32(18,29(48)44-56(50,51)55-19-7-8-19)43-26(46)23-14-21(53-27-22-10-9-20(52-5)13-17(22)11-12-41-27)16-45(23)28(47)24(42-30(49)54-31(2,3)4)25(33(35,36)37)34(38,39)40/h9-13,18-19,21,23-25H,6-8,14-16H2,1-5H3,(H,42,49)(H,43,46)(H,44,48)/t18-,21-,23+,24+,32-/m1/s1
• InChIKey: VXAKNOLRRXJIMX-QVDDXYFMSA-N
• XLogP: 4.05
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.78
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate (CID 25214703) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C(F)(F)F)C(F)(F)F)C(=O)NS(=O)(=O)OC1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate?

The InChIKey is VXAKNOLRRXJIMX-QVDDXYFMSA-N. The full InChI is InChI=1S/C34H41F6N5O10S/c1-6-18-15-32(18,29(48)44-56(50,51)55-19-7-8-19)43-26(46)23-14-21(53-27-22-10-9-20(52-5)13-17(22)11-12-41-27)16-45(23)28(47)24(42-30(49)54-31(2,3)4)25(33(35,36)37)34(38,39)40/h9-13,18-19,21,23-25H,6-8,14-16H2,1-5H3,(H,42,49)(H,43,46)(H,44,48)/t18-,21-,23+,24+,32-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate has a molecular weight of 825.78 g/mol, XLogP of 4.05, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate is sourced from PubChem (CID 25214703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).