(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide

C207H330N10O35S4 — CID 158413119

IUPAC(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
SMILESCC(C)S(=O)(=O)C(C)(C)C1(CC(=O)C[C@H]2CCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1.CCCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](CC(=O)CC2(C(C)(C)S(=O)(=O)C(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.CCCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](CC(=O)C[C@H](CN2C(=O)CC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.CCN1CC[C@H](C2(CC(=O)C[C@H]3CCCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)S1(=O)=O.CCN1CC[C@H](C2(CC(=O)C[C@H]3CCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)S1(=O)=O
InChIInChI=1S/C43H69N3O7.C42H70N2O7S.C41H64N2O7S.C41H65NO7S.C40H62N2O7S/c1-9-20-44-39(52)38(51)28-18-16-14-12-10-11-13-15-17-19-29(40(53)46-27-32-36(43(32,7)8)37(46)33(48)22-28)21-31(47)23-30(41(2,3)4)26-45-34(49)24-42(5,6)25-35(45)50;1-8-24-43-38(48)37(47)30-20-16-13-11-9-10-12-14-17-21-31(39(49)44-28-33-35(40(33,4)5)36(44)34(46)26-30)25-32(45)27-42(22-18-15-19-23-42)41(6,7)52(50,51)29(2)3;1-4-42-22-19-35(51(42,49)50)41(20-13-10-14-21-41)26-31(44)24-30-16-12-9-7-5-6-8-11-15-29(38(47)34(46)23-28-17-18-28)25-33(45)37-36-32(40(36,2)3)27-43(37)39(30)48;1-27(2)50(48,49)40(5,6)41(20-14-11-15-21-41)25-31(43)23-30-17-13-10-8-7-9-12-16-29(37(46)34(45)22-28-18-19-28)24-33(44)36-35-32(39(35,3)4)26-42(36)38(30)47;1-4-41-21-18-34(50(41,48)49)40(19-12-9-13-20-40)25-30(43)23-29-15-11-8-6-5-7-10-14-28(37(46)33(45)22-27-16-17-27)24-32(44)36-35-31(39(35,2)3)26-42(36)38(29)47/h28-30,32,36-37H,9-27H2,1-8H3,(H,44,52);29-31,33,35-36H,8-28H2,1-7H3,(H,43,48);28-30,32,35-37H,4-27H2,1-3H3;27-30,32,35-36H,7-26H2,1-6H3;27-29,31,34-36H,4-26H2,1-3H3/t28-,29-,30-,32+,36+,37-;30-,31-,33+,35+,36-;29-,30-,32+,35-,36+,37-;29-,30-,32+,35+,36-;28-,29-,31+,34-,35+,36-/m11111/s1
InChIKeyGZOAYLZPNJPQFX-HNBFAAPBSA-N
MW3647.22 g/mol
LogP35.37
Rot. Bonds52

About (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide

(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide (PubChem CID 158413119) has the molecular formula C207H330N10O35S4 and a molecular weight of 3647.22 g/mol. Its IUPAC name is (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide.

Molecular Properties

Compound Name(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
PubChem CID158413119
Molecular FormulaC207H330N10O35S4
Molecular Weight3647.22 g/mol
Exact Mass3644.32
IUPAC Name(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
SMILESCC(C)S(=O)(=O)C(C)(C)C1(CC(=O)C[C@H]2CCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1.CCCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](CC(=O)CC2(C(C)(C)S(=O)(=O)C(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.CCCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](CC(=O)C[C@H](CN2C(=O)CC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.CCN1CC[C@H](C2(CC(=O)C[C@H]3CCCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)S1(=O)=O.CCN1CC[C@H](C2(CC(=O)C[C@H]3CCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)S1(=O)=O
InChIInChI=1S/C43H69N3O7.C42H70N2O7S.C41H64N2O7S.C41H65NO7S.C40H62N2O7S/c1-9-20-44-39(52)38(51)28-18-16-14-12-10-11-13-15-17-19-29(40(53)46-27-32-36(43(32,7)8)37(46)33(48)22-28)21-31(47)23-30(41(2,3)4)26-45-34(49)24-42(5,6)25-35(45)50;1-8-24-43-38(48)37(47)30-20-16-13-11-9-10-12-14-17-21-31(39(49)44-28-33-35(40(33,4)5)36(44)34(46)26-30)25-32(45)27-42(22-18-15-19-23-42)41(6,7)52(50,51)29(2)3;1-4-42-22-19-35(51(42,49)50)41(20-13-10-14-21-41)26-31(44)24-30-16-12-9-7-5-6-8-11-15-29(38(47)34(46)23-28-17-18-28)25-33(45)37-36-32(40(36,2)3)27-43(37)39(30)48;1-27(2)50(48,49)40(5,6)41(20-14-11-15-21-41)25-31(43)23-30-17-13-10-8-7-9-12-16-29(37(46)34(45)22-28-18-19-28)24-33(44)36-35-32(39(35,3)4)26-42(36)38(30)47;1-4-41-21-18-34(50(41,48)49)40(19-12-9-13-20-40)25-30(43)23-29-15-11-8-6-5-7-10-14-28(37(46)33(45)22-27-16-17-27)24-32(44)36-35-31(39(35,2)3)26-42(36)38(29)47/h28-30,32,36-37H,9-27H2,1-8H3,(H,44,52);29-31,33,35-36H,8-28H2,1-7H3,(H,43,48);28-30,32,35-37H,4-27H2,1-3H3;27-30,32,35-36H,7-26H2,1-6H3;27-29,31,34-36H,4-26H2,1-3H3/t28-,29-,30-,32+,36+,37-;30-,31-,33+,35+,36-;29-,30-,32+,35-,36+,37-;29-,30-,32+,35+,36-;28-,29-,31+,34-,35+,36-/m11111/s1
InChIKeyGZOAYLZPNJPQFX-HNBFAAPBSA-N
XLogP35.37
TPSA647.43 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds52
Heavy Atoms256
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003647.22
LogP ≤ 535.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Analyze (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?
The IUPAC name of (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide (CID 158413119) is (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide.
What is the SMILES notation for (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?
The canonical SMILES for (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide is CC(C)S(=O)(=O)C(C)(C)C1(CC(=O)C[C@H]2CCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1.CCCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](CC(=O)CC2(C(C)(C)S(=O)(=O)C(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.CCCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](CC(=O)C[C@H](CN2C(=O)CC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.CCN1CC[C@H](C2(CC(=O)C[C@H]3CCCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)S1(=O)=O.CCN1CC[C@H](C2(CC(=O)C[C@H]3CCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)S1(=O)=O.
What is the InChIKey of (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?
The InChIKey is GZOAYLZPNJPQFX-HNBFAAPBSA-N. The full InChI is InChI=1S/C43H69N3O7.C42H70N2O7S.C41H64N2O7S.C41H65NO7S.C40H62N2O7S/c1-9-20-44-39(52)38(51)28-18-16-14-12-10-11-13-15-17-19-29(40(53)46-27-32-36(43(32,7)8)37(46)33(48)22-28)21-31(47)23-30(41(2,3)4)26-45-34(49)24-42(5,6)25-35(45)50;1-8-24-43-38(48)37(47)30-20-16-13-11-9-10-12-14-17-21-31(39(49)44-28-33-35(40(33,4)5)36(44)34(46)26-30)25-32(45)27-42(22-18-15-19-23-42)41(6,7)52(50,51)29(2)3;1-4-42-22-19-35(51(42,49)50)41(20-13-10-14-21-41)26-31(44)24-30-16-12-9-7-5-6-8-11-15-29(38(47)34(46)23-28-17-18-28)25-33(45)37-36-32(40(36,2)3)27-43(37)39(30)48;1-27(2)50(48,49)40(5,6)41(20-14-11-15-21-41)25-31(43)23-30-17-13-10-8-7-9-12-16-29(37(46)34(45)22-28-18-19-28)24-33(44)36-35-32(39(35,3)4)26-42(36)38(30)47;1-4-41-21-18-34(50(41,48)49)40(19-12-9-13-20-40)25-30(43)23-29-15-11-8-6-5-7-10-14-28(37(46)33(45)22-27-16-17-27)24-32(44)36-35-31(39(35,2)3)26-42(36)38(29)47/h28-30,32,36-37H,9-27H2,1-8H3,(H,44,52);29-31,33,35-36H,8-28H2,1-7H3,(H,43,48);28-30,32,35-37H,4-27H2,1-3H3;27-30,32,35-36H,7-26H2,1-6H3;27-29,31,34-36H,4-26H2,1-3H3/t28-,29-,30-,32+,36+,37-;30-,31-,33+,35+,36-;29-,30-,32+,35-,36+,37-;29-,30-,32+,35+,36-;28-,29-,31+,34-,35+,36-/m11111/s1.
What are the key properties of (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?
(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide has a molecular weight of 3647.22 g/mol, XLogP of 35.37, 52 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5R)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide;2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide is sourced from PubChem (CID 158413119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).