(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C37H48F3N5O11S — CID 25214959

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCC[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(F)(F)F)C1CCOCC1)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C37H48F3N5O11S/c1-6-23-19-36(23,32(48)44-57(50,51)56-35(4)12-13-35)43-29(46)27-18-25(54-30-26-8-7-24(52-5)17-22(26)9-14-41-30)20-45(27)31(47)28(21-10-15-53-16-11-21)42-33(49)55-34(2,3)37(38,39)40/h7-9,14,17,21,23,25,27-28H,6,10-13,15-16,18-20H2,1-5H3,(H,42,49)(H,43,46)(H,44,48)/t23-,25-,27+,28+,36-/m1/s1
InChIKeyHRPNABOMDWBNLE-JYQRMUTISA-N
MW827.88 g/mol
LogP3.67
Rot. Bonds14

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 25214959) has the molecular formula C37H48F3N5O11S and a molecular weight of 827.88 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID25214959
Molecular FormulaC37H48F3N5O11S
Molecular Weight827.88 g/mol
Exact Mass827.30
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCC[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(F)(F)F)C1CCOCC1)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C37H48F3N5O11S/c1-6-23-19-36(23,32(48)44-57(50,51)56-35(4)12-13-35)43-29(46)27-18-25(54-30-26-8-7-24(52-5)17-22(26)9-14-41-30)20-45(27)31(47)28(21-10-15-53-16-11-21)42-33(49)55-34(2,3)37(38,39)40/h7-9,14,17,21,23,25,27-28H,6,10-13,15-16,18-20H2,1-5H3,(H,42,49)(H,43,46)(H,44,48)/t23-,25-,27+,28+,36-/m1/s1
InChIKeyHRPNABOMDWBNLE-JYQRMUTISA-N
XLogP3.67
TPSA200.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.88
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 25214959) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]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(F)(F)F)C1CCOCC1)C(=O)NS(=O)(=O)OC1(C)CC1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is HRPNABOMDWBNLE-JYQRMUTISA-N. The full InChI is InChI=1S/C37H48F3N5O11S/c1-6-23-19-36(23,32(48)44-57(50,51)56-35(4)12-13-35)43-29(46)27-18-25(54-30-26-8-7-24(52-5)17-22(26)9-14-41-30)20-45(27)31(47)28(21-10-15-53-16-11-21)42-33(49)55-34(2,3)37(38,39)40/h7-9,14,17,21,23,25,27-28H,6,10-13,15-16,18-20H2,1-5H3,(H,42,49)(H,43,46)(H,44,48)/t23-,25-,27+,28+,36-/m1/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 827.88 g/mol, XLogP of 3.67, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 25214959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).