(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H44F3N5O9S — CID 129082482

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H44F3N5O9S/c1-8-20-17-34(20,30(46)42-53(48,49)23-10-11-23)41-27(44)25-16-22(51-28-24-12-9-21(50-7)15-19(24)13-14-39-28)18-43(25)29(45)26(32(2,3)4)40-31(47)52-33(5,6)35(36,37)38/h8-9,12-15,20,22-23,25-26H,1,10-11,16-18H2,2-7H3,(H,40,47)(H,41,44)(H,42,46)/t20-,22-,25+,26?,34-/m1/s1
InChIKeyKBMNJZBGZFVLML-WHTJYBLGSA-N
MW767.82 g/mol
LogP3.74
Rot. Bonds12

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 129082482) has the molecular formula C35H44F3N5O9S and a molecular weight of 767.82 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID129082482
Molecular FormulaC35H44F3N5O9S
Molecular Weight767.82 g/mol
Exact Mass767.28
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H44F3N5O9S/c1-8-20-17-34(20,30(46)42-53(48,49)23-10-11-23)41-27(44)25-16-22(51-28-24-12-9-21(50-7)15-19(24)13-14-39-28)18-43(25)29(45)26(32(2,3)4)40-31(47)52-33(5,6)35(36,37)38/h8-9,12-15,20,22-23,25-26H,1,10-11,16-18H2,2-7H3,(H,40,47)(H,41,44)(H,42,46)/t20-,22-,25+,26?,34-/m1/s1
InChIKeyKBMNJZBGZFVLML-WHTJYBLGSA-N
XLogP3.74
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.82
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]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-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 129082482) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KBMNJZBGZFVLML-WHTJYBLGSA-N. The full InChI is InChI=1S/C35H44F3N5O9S/c1-8-20-17-34(20,30(46)42-53(48,49)23-10-11-23)41-27(44)25-16-22(51-28-24-12-9-21(50-7)15-19(24)13-14-39-28)18-43(25)29(45)26(32(2,3)4)40-31(47)52-33(5,6)35(36,37)38/h8-9,12-15,20,22-23,25-26H,1,10-11,16-18H2,2-7H3,(H,40,47)(H,41,44)(H,42,46)/t20-,22-,25+,26?,34-/m1/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 767.82 g/mol, XLogP of 3.74, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129082482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).