(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate

C44H62F3N5O11S — CID 144697911

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate
SMILESCCOc1cnc(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](COC)C[C@@H](C)CC/C=C\[C@@H]3CCCC3C(=O)NS(=O)(=O)C3(C)CC3)C2)c2ccc(OC)cc12
InChIInChI=1S/C44H62F3N5O11S/c1-8-61-35-23-49-39(32-17-16-29(60-7)21-33(32)35)62-30-22-34(37(48)53)52(24-30)40(55)36(50-41(56)63-42(3,4)44(45,46)47)28(25-59-6)20-26(2)12-9-10-13-27-14-11-15-31(27)38(54)51-64(57,58)43(5)18-19-43/h10,13,16-17,21,23,26-28,30-31,34,36H,8-9,11-12,14-15,18-20,22,24-25H2,1-7H3,(H2,48,53)(H,50,56)(H,51,54)/b13-10-/t26-,27+,28-,30+,31?,34-,36-/m0/s1
InChIKeyRYNVQQBIMIUMFV-SNOYNTIJSA-N
MW926.06 g/mol
LogP5.95
Rot. Bonds21

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate (PubChem CID 144697911) has the molecular formula C44H62F3N5O11S and a molecular weight of 926.06 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate
PubChem CID144697911
Molecular FormulaC44H62F3N5O11S
Molecular Weight926.06 g/mol
Exact Mass925.41
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate
SMILESCCOc1cnc(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](COC)C[C@@H](C)CC/C=C\[C@@H]3CCCC3C(=O)NS(=O)(=O)C3(C)CC3)C2)c2ccc(OC)cc12
InChIInChI=1S/C44H62F3N5O11S/c1-8-61-35-23-49-39(32-17-16-29(60-7)21-33(32)35)62-30-22-34(37(48)53)52(24-30)40(55)36(50-41(56)63-42(3,4)44(45,46)47)28(25-59-6)20-26(2)12-9-10-13-27-14-11-15-31(27)38(54)51-64(57,58)43(5)18-19-43/h10,13,16-17,21,23,26-28,30-31,34,36H,8-9,11-12,14-15,18-20,22,24-25H2,1-7H3,(H2,48,53)(H,50,56)(H,51,54)/b13-10-/t26-,27+,28-,30+,31?,34-,36-/m0/s1
InChIKeyRYNVQQBIMIUMFV-SNOYNTIJSA-N
XLogP5.95
TPSA214.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.06
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate with MolForge

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Related Compounds

(3,3-difluoro-2-methylbutan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate
CID 144609687
(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
[3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate
CID 144620057
(3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate
CID 126625427
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71005273
tert-butyl N-[3-ethyl-1-[4-(6-fluoro-7-methoxy-3-methylquinoxalin-2-yl)oxy-2-[[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxooctan-2-yl]carbamate
CID 123313311
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71140886
tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71005276
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 147721135
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-2-[[(1R,2R)-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,5-dimethyl-1-oxooctan-2-yl]carbamate
CID 129106864
1-[2-(3,4-difluoroanilino)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 77424658
[1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 123867764

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate (CID 144697911) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-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,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate is CCOc1cnc(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](COC)C[C@@H](C)CC/C=C\[C@@H]3CCCC3C(=O)NS(=O)(=O)C3(C)CC3)C2)c2ccc(OC)cc12.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate?
The InChIKey is RYNVQQBIMIUMFV-SNOYNTIJSA-N. The full InChI is InChI=1S/C44H62F3N5O11S/c1-8-61-35-23-49-39(32-17-16-29(60-7)21-33(32)35)62-30-22-34(37(48)53)52(24-30)40(55)36(50-41(56)63-42(3,4)44(45,46)47)28(25-59-6)20-26(2)12-9-10-13-27-14-11-15-31(27)38(54)51-64(57,58)43(5)18-19-43/h10,13,16-17,21,23,26-28,30-31,34,36H,8-9,11-12,14-15,18-20,22,24-25H2,1-7H3,(H2,48,53)(H,50,56)(H,51,54)/b13-10-/t26-,27+,28-,30+,31?,34-,36-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate has a molecular weight of 926.06 g/mol, XLogP of 5.95, 21 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-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate is sourced from PubChem (CID 144697911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).