butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C49H64F2N6O10S — CID 118416351

IUPACbutan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
SMILESCCC(C)N(C(=O)O)[C@@H]1C(=O)N2[C@@H](C[C@@](C)(Oc3nc(-c4ccc(OC(C)C)cn4)cc4cc(OC)ccc34)C2(F)F)C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1CC
InChIInChI=1S/C49H64F2N6O10S/c1-10-30(6)56(45(61)62)40-31(11-2)22-29(5)14-12-13-15-33-25-48(33,44(60)55-68(63,64)46(7)20-21-46)54-41(58)39-26-47(8,49(50,51)57(39)43(40)59)67-42-36-18-16-34(65-9)23-32(36)24-38(53-42)37-19-17-35(27-52-37)66-28(3)4/h13,15-19,23-24,27-31,33,39-40H,10-12,14,20-22,25-26H2,1-9H3,(H,54,58)(H,55,60)(H,61,62)/b15-13-/t29-,30?,31-,33-,39+,40+,47-,48-/m1/s1
InChIKeySTOSUYMKJAYWFO-KCIXIXSBSA-N
MW967.15 g/mol
LogP7.85
Rot. Bonds13

About butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 118416351) has the molecular formula C49H64F2N6O10S and a molecular weight of 967.15 g/mol. Its IUPAC name is butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

Compound Namebutan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
PubChem CID118416351
Molecular FormulaC49H64F2N6O10S
Molecular Weight967.15 g/mol
Exact Mass966.44
IUPAC Namebutan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
SMILESCCC(C)N(C(=O)O)[C@@H]1C(=O)N2[C@@H](C[C@@](C)(Oc3nc(-c4ccc(OC(C)C)cn4)cc4cc(OC)ccc34)C2(F)F)C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1CC
InChIInChI=1S/C49H64F2N6O10S/c1-10-30(6)56(45(61)62)40-31(11-2)22-29(5)14-12-13-15-33-25-48(33,44(60)55-68(63,64)46(7)20-21-46)54-41(58)39-26-47(8,49(50,51)57(39)43(40)59)67-42-36-18-16-34(65-9)23-32(36)24-38(53-42)37-19-17-35(27-52-37)66-28(3)4/h13,15-19,23-24,27-31,33,39-40H,10-12,14,20-22,25-26H2,1-9H3,(H,54,58)(H,55,60)(H,61,62)/b15-13-/t29-,30?,31-,33-,39+,40+,47-,48-/m1/s1
InChIKeySTOSUYMKJAYWFO-KCIXIXSBSA-N
XLogP7.85
TPSA206.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.15
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid with MolForge

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Related Compounds

butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 118415799
butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 118415580
(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
butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 118416221
butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 118415640
butan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 122698522
[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-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 118416144
(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-propan-2-yloxyisoquinolin-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 118430020
[3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-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 123852760
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-propan-2-yloxyisoquinolin-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 118430183
tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 90115754
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[3-(3-fluoro-4-propan-2-yloxyphenyl)-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 123328167

Frequently Asked Questions

What is the IUPAC name of butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
The IUPAC name of butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 118416351) is butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.
What is the SMILES notation for butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
The canonical SMILES for butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is CCC(C)N(C(=O)O)[C@@H]1C(=O)N2[C@@H](C[C@@](C)(Oc3nc(-c4ccc(OC(C)C)cn4)cc4cc(OC)ccc34)C2(F)F)C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1CC.
What is the InChIKey of butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
The InChIKey is STOSUYMKJAYWFO-KCIXIXSBSA-N. The full InChI is InChI=1S/C49H64F2N6O10S/c1-10-30(6)56(45(61)62)40-31(11-2)22-29(5)14-12-13-15-33-25-48(33,44(60)55-68(63,64)46(7)20-21-46)54-41(58)39-26-47(8,49(50,51)57(39)43(40)59)67-42-36-18-16-34(65-9)23-32(36)24-38(53-42)37-19-17-35(27-52-37)66-28(3)4/h13,15-19,23-24,27-31,33,39-40H,10-12,14,20-22,25-26H2,1-9H3,(H,54,58)(H,55,60)(H,61,62)/b15-13-/t29-,30?,31-,33-,39+,40+,47-,48-/m1/s1.
What are the key properties of butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 967.15 g/mol, XLogP of 7.85, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 118416351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).