[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid

C48H59F3N6O10S2 — CID 118512311

IUPAC[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid
SMILESCC(C)Oc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C5(C(F)(F)F)CCCOC5)C(=O)N4C3)cc(-c3cscn3)n2)cc1
InChIInChI=1S/C48H59F3N6O10S2/c1-28(2)66-33-13-11-31(12-14-33)36-20-34(21-37(53-36)38-25-68-27-52-38)67-35-22-39-41(58)54-47(43(60)55-69(63,64)45(5)16-17-45)23-32(47)10-7-6-9-29(3)19-30(4)40(42(59)56(39)24-35)57(44(61)62)46(48(49,50)51)15-8-18-65-26-46/h7,10-14,20-21,25,27-30,32,35,39-40H,6,8-9,15-19,22-24,26H2,1-5H3,(H,54,58)(H,55,60)(H,61,62)/b10-7-/t29-,30-,32-,35-,39+,40+,46?,47-/m1/s1
InChIKeySVWZINAAGMNVMM-TVNPSOPGSA-N
MW1001.16 g/mol
LogP7.35
Rot. Bonds11

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid

[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid (PubChem CID 118512311) has the molecular formula C48H59F3N6O10S2 and a molecular weight of 1001.16 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid
PubChem CID118512311
Molecular FormulaC48H59F3N6O10S2
Molecular Weight1001.16 g/mol
Exact Mass1000.37
IUPAC Name[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid
SMILESCC(C)Oc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C5(C(F)(F)F)CCCOC5)C(=O)N4C3)cc(-c3cscn3)n2)cc1
InChIInChI=1S/C48H59F3N6O10S2/c1-28(2)66-33-13-11-31(12-14-33)36-20-34(21-37(53-36)38-25-68-27-52-38)67-35-22-39-41(58)54-47(43(60)55-69(63,64)45(5)16-17-45)23-32(47)10-7-6-9-29(3)19-30(4)40(42(59)56(39)24-35)57(44(61)62)46(48(49,50)51)15-8-18-65-26-46/h7,10-14,20-21,25,27-30,32,35,39-40H,6,8-9,15-19,22-24,26H2,1-5H3,(H,54,58)(H,55,60)(H,61,62)/b10-7-/t29-,30-,32-,35-,39+,40+,46?,47-/m1/s1
InChIKeySVWZINAAGMNVMM-TVNPSOPGSA-N
XLogP7.35
TPSA206.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.16
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid with MolForge

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Related Compounds

[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 118512326
[3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 74539345
[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 121312380
[3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123659586
[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)quinoxalin-2-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]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 118415773
[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 118512279
[3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 159537027
[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 118512217
(3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-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]carbamic acid
CID 118415943
[(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71005207
[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 121312516
[(3R)-3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430107

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid?
The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid (CID 118512311) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid.
What is the SMILES notation for [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid?
The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid is CC(C)Oc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C5(C(F)(F)F)CCCOC5)C(=O)N4C3)cc(-c3cscn3)n2)cc1.
What is the InChIKey of [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid?
The InChIKey is SVWZINAAGMNVMM-TVNPSOPGSA-N. The full InChI is InChI=1S/C48H59F3N6O10S2/c1-28(2)66-33-13-11-31(12-14-33)36-20-34(21-37(53-36)38-25-68-27-52-38)67-35-22-39-41(58)54-47(43(60)55-69(63,64)45(5)16-17-45)23-32(47)10-7-6-9-29(3)19-30(4)40(42(59)56(39)24-35)57(44(61)62)46(48(49,50)51)15-8-18-65-26-46/h7,10-14,20-21,25,27-30,32,35,39-40H,6,8-9,15-19,22-24,26H2,1-5H3,(H,54,58)(H,55,60)(H,61,62)/b10-7-/t29-,30-,32-,35-,39+,40+,46?,47-/m1/s1.
What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid?
[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid has a molecular weight of 1001.16 g/mol, XLogP of 7.35, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-[3-(trifluoromethyl)oxan-3-yl]carbamic acid is sourced from PubChem (CID 118512311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).