2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide

C236H364N12O42S5 — CID 157494449

IUPAC2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)CC2([C@@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)CC2([C@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C=CCNC(=O)C(=O)[C@@H]1CCCCCCCC[C@H](CC(=O)CC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C=CCNC(=O)C(=O)[C@@H]1CCCCCCCC[C@H](CC(=O)CC2([C@@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C=CCNC(=O)C(=O)[C@@H]1CCCCCCCC[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.CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCCC[C@H](CC(=O)CC4([C@@H]5CCCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C41H63N3O7.C40H61NO7S.2C39H60N2O7S.C39H62N2O7S.C38H58N2O7S/c1-9-18-42-37(50)36(49)26-16-14-12-10-11-13-15-17-27(38(51)44-25-30-34(41(30,7)8)35(44)31(46)20-26)19-29(45)21-28(39(2,3)4)24-43-32(47)22-40(5,6)23-33(43)48;1-39(2)31-26-41-36(35(31)39)32(43)24-28(37(45)33(44)22-27-17-18-27)14-9-6-4-3-5-7-10-15-29(38(41)46)23-30(42)25-40(19-11-8-12-20-40)34-16-13-21-49(34,47)48;2*1-4-21-40-36(45)35(44)27-16-11-8-6-5-7-9-12-17-28(37(46)41-26-30-33(38(30,2)3)34(41)31(43)24-27)23-29(42)25-39(19-13-10-14-20-39)32-18-15-22-49(32,47)48;1-7-21-40-35(45)34(44)27-17-13-10-8-9-11-14-18-28(36(46)41-25-30-32(38(30,5)6)33(41)31(43)23-27)22-29(42)24-39(19-15-12-16-20-39)26-49(47,48)37(2,3)4;1-4-20-39-35(44)34(43)26-15-10-7-5-6-8-11-16-27(36(45)40-25-29-32(37(29,2)3)33(40)30(42)23-26)22-28(41)24-38(18-12-9-13-19-38)31-17-14-21-48(31,46)47/h9,26-28,30,34-35H,1,10-25H2,2-8H3,(H,42,50);27-29,31,34-36H,3-26H2,1-2H3;2*4,27-28,30,32-34H,1,5-26H2,2-3H3,(H,40,45);7,27-28,30,32-33H,1,8-26H2,2-6H3,(H,40,45);4,26-27,29,31-33H,1,5-25H2,2-3H3,(H,39,44)/t26-,27-,28-,30+,34+,35-;28-,29-,31+,34+,35+,36-;27-,28-,30+,32+,33+,34-;27-,28-,30+,32-,33+,34-;27-,28-,30+,32+,33-;26-,27-,29+,31+,32+,33-/m111111/s1
InChIKeyBXQSZJSLXMKGKA-GJWCBMGESA-N
MW4201.89 g/mol
LogP36.45
Rot. Bonds56

About 2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 157494449) has the molecular formula C236H364N12O42S5 and a molecular weight of 4201.89 g/mol. Its IUPAC name is 2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide
PubChem CID157494449
Molecular FormulaC236H364N12O42S5
Molecular Weight4201.89 g/mol
Exact Mass4198.53
IUPAC Name2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)CC2([C@@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)CC2([C@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C=CCNC(=O)C(=O)[C@@H]1CCCCCCCC[C@H](CC(=O)CC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C=CCNC(=O)C(=O)[C@@H]1CCCCCCCC[C@H](CC(=O)CC2([C@@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C=CCNC(=O)C(=O)[C@@H]1CCCCCCCC[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.CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCCC[C@H](CC(=O)CC4([C@@H]5CCCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C41H63N3O7.C40H61NO7S.2C39H60N2O7S.C39H62N2O7S.C38H58N2O7S/c1-9-18-42-37(50)36(49)26-16-14-12-10-11-13-15-17-27(38(51)44-25-30-34(41(30,7)8)35(44)31(46)20-26)19-29(45)21-28(39(2,3)4)24-43-32(47)22-40(5,6)23-33(43)48;1-39(2)31-26-41-36(35(31)39)32(43)24-28(37(45)33(44)22-27-17-18-27)14-9-6-4-3-5-7-10-15-29(38(41)46)23-30(42)25-40(19-11-8-12-20-40)34-16-13-21-49(34,47)48;2*1-4-21-40-36(45)35(44)27-16-11-8-6-5-7-9-12-17-28(37(46)41-26-30-33(38(30,2)3)34(41)31(43)24-27)23-29(42)25-39(19-13-10-14-20-39)32-18-15-22-49(32,47)48;1-7-21-40-35(45)34(44)27-17-13-10-8-9-11-14-18-28(36(46)41-25-30-32(38(30,5)6)33(41)31(43)23-27)22-29(42)24-39(19-15-12-16-20-39)26-49(47,48)37(2,3)4;1-4-20-39-35(44)34(43)26-15-10-7-5-6-8-11-16-27(36(45)40-25-29-32(37(29,2)3)33(40)30(42)23-26)22-28(41)24-38(18-12-9-13-19-38)31-17-14-21-48(31,46)47/h9,26-28,30,34-35H,1,10-25H2,2-8H3,(H,42,50);27-29,31,34-36H,3-26H2,1-2H3;2*4,27-28,30,32-34H,1,5-26H2,2-3H3,(H,40,45);7,27-28,30,32-33H,1,8-26H2,2-6H3,(H,40,45);4,26-27,29,31-33H,1,5-25H2,2-3H3,(H,39,44)/t26-,27-,28-,30+,34+,35-;28-,29-,31+,34+,35+,36-;27-,28-,30+,32+,33+,34-;27-,28-,30+,32-,33+,34-;27-,28-,30+,32+,33-;26-,27-,29+,31+,32+,33-/m111111/s1
InChIKeyBXQSZJSLXMKGKA-GJWCBMGESA-N
XLogP36.45
TPSA799.77 Ų
H-Bond Donors5
H-Bond Acceptors42
Rotatable Bonds56
Heavy Atoms295
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004201.89
LogP ≤ 536.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1042

Analyze 2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?
The IUPAC name of 2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide (CID 157494449) is 2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)CC2([C@@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)CC2([C@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C=CCNC(=O)C(=O)[C@@H]1CCCCCCCC[C@H](CC(=O)CC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C=CCNC(=O)C(=O)[C@@H]1CCCCCCCC[C@H](CC(=O)CC2([C@@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.C=CCNC(=O)C(=O)[C@@H]1CCCCCCCC[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.CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCCC[C@H](CC(=O)CC4([C@@H]5CCCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21.
What is the InChIKey of 2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?
The InChIKey is BXQSZJSLXMKGKA-GJWCBMGESA-N. The full InChI is InChI=1S/C41H63N3O7.C40H61NO7S.2C39H60N2O7S.C39H62N2O7S.C38H58N2O7S/c1-9-18-42-37(50)36(49)26-16-14-12-10-11-13-15-17-27(38(51)44-25-30-34(41(30,7)8)35(44)31(46)20-26)19-29(45)21-28(39(2,3)4)24-43-32(47)22-40(5,6)23-33(43)48;1-39(2)31-26-41-36(35(31)39)32(43)24-28(37(45)33(44)22-27-17-18-27)14-9-6-4-3-5-7-10-15-29(38(41)46)23-30(42)25-40(19-11-8-12-20-40)34-16-13-21-49(34,47)48;2*1-4-21-40-36(45)35(44)27-16-11-8-6-5-7-9-12-17-28(37(46)41-26-30-33(38(30,2)3)34(41)31(43)24-27)23-29(42)25-39(19-13-10-14-20-39)32-18-15-22-49(32,47)48;1-7-21-40-35(45)34(44)27-17-13-10-8-9-11-14-18-28(36(46)41-25-30-32(38(30,5)6)33(41)31(43)23-27)22-29(42)24-39(19-15-12-16-20-39)26-49(47,48)37(2,3)4;1-4-20-39-35(44)34(43)26-15-10-7-5-6-8-11-16-27(36(45)40-25-29-32(37(29,2)3)33(40)30(42)23-26)22-28(41)24-38(18-12-9-13-19-38)31-17-14-21-48(31,46)47/h9,26-28,30,34-35H,1,10-25H2,2-8H3,(H,42,50);27-29,31,34-36H,3-26H2,1-2H3;2*4,27-28,30,32-34H,1,5-26H2,2-3H3,(H,40,45);7,27-28,30,32-33H,1,8-26H2,2-6H3,(H,40,45);4,26-27,29,31-33H,1,5-25H2,2-3H3,(H,39,44)/t26-,27-,28-,30+,34+,35-;28-,29-,31+,34+,35+,36-;27-,28-,30+,32+,33+,34-;27-,28-,30+,32-,33+,34-;27-,28-,30+,32+,33-;26-,27-,29+,31+,32+,33-/m111111/s1.
What are the key properties of 2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?
2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 4201.89 g/mol, XLogP of 36.45, 56 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 157494449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).