tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C41H53F2N3O9S — CID 148525306

IUPACtert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILESCOc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)c2cc1F
InChIInChI=1S/C41H53F2N3O9S/c1-24-9-7-8-10-27-20-41(27,38(50)45-56(51,52)40(23-42)12-13-40)21-33(47)32-17-28(54-36-30-18-31(43)34(53-6)16-26(30)11-14-44-36)22-46(32)37(49)29(25(2)15-24)19-35(48)55-39(3,4)5/h8,10-11,14,16,18,24-25,27-29,32H,7,9,12-13,15,17,19-23H2,1-6H3,(H,45,50)/b10-8-/t24-,25-,27-,28-,29+,32+,41-/m1/s1
InChIKeyMPFGEWMFGYFHKZ-NEQUXFPTSA-N
MW801.95 g/mol
LogP6.00
Rot. Bonds9

About tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 148525306) has the molecular formula C41H53F2N3O9S and a molecular weight of 801.95 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
PubChem CID148525306
Molecular FormulaC41H53F2N3O9S
Molecular Weight801.95 g/mol
Exact Mass801.35
IUPAC Nametert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILESCOc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)c2cc1F
InChIInChI=1S/C41H53F2N3O9S/c1-24-9-7-8-10-27-20-41(27,38(50)45-56(51,52)40(23-42)12-13-40)21-33(47)32-17-28(54-36-30-18-31(43)34(53-6)16-26(30)11-14-44-36)22-46(32)37(49)29(25(2)15-24)19-35(48)55-39(3,4)5/h8,10-11,14,16,18,24-25,27-29,32H,7,9,12-13,15,17,19-23H2,1-6H3,(H,45,50)/b10-8-/t24-,25-,27-,28-,29+,32+,41-/m1/s1
InChIKeyMPFGEWMFGYFHKZ-NEQUXFPTSA-N
XLogP6.00
TPSA158.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.95
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Bms-605339
CID 46862685
[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate
CID 71005224
tert-butyl N-[(1S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(4,6-dimethoxy-1-isoquinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate
CID 16076885
tert-butyl N-[(1S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(6-methoxy-3-phenyl-1-isoquinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate
CID 16075886
(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-4-[(6-methoxy-1-isoquinolyl)oxy]pyrrolidine-2-carboxamide
CID 16075920
(33R,35S,5S)-5-cyclohexyl-N-((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)-16-methoxy-10,10-dimethyl-4,7-dioxo-2,8-dioxa-6-aza-1(1,7)-isoquinolina-3(3,1)-pyrrolidinacyclotridecaphane-35-carboxamide
CID 53318743
(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide
CID 53321371
(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaene-5-carboxamide
CID 53325339
tert-butyl N-[(1S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(4-methyl-1-isoquinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate
CID 58593677
methyl (2S)-2-[[(2S)-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]carbamoylamino]-3-methylbutanoate
CID 58593822
tert-butyl N-[(1S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(5-methoxy-1-isoquinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate
CID 58593957
methyl (2S)-2-[[(2S)-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]carbamoylamino]-3,3-dimethylbutanoate
CID 58594105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 148525306) is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)c2cc1F.
What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The InChIKey is MPFGEWMFGYFHKZ-NEQUXFPTSA-N. The full InChI is InChI=1S/C41H53F2N3O9S/c1-24-9-7-8-10-27-20-41(27,38(50)45-56(51,52)40(23-42)12-13-40)21-33(47)32-17-28(54-36-30-18-31(43)34(53-6)16-26(30)11-14-44-36)22-46(32)37(49)29(25(2)15-24)19-35(48)55-39(3,4)5/h8,10-11,14,16,18,24-25,27-29,32H,7,9,12-13,15,17,19-23H2,1-6H3,(H,45,50)/b10-8-/t24-,25-,27-,28-,29+,32+,41-/m1/s1.
What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 801.95 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 148525306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).