tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide

C177H293N25O34S5 — CID 161124089

IUPACtert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide
SMILESCC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C(=O)C(=O)NC4CC4)CCCCCCCCC[C@H](NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21.CC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C(=O)C(=O)NCC4CC4)CCCCCCCCC[C@H](NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21.CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2cccs2)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C38H63N5O7S.C37H61N5O7S.C36H58N6O7S2.C36H61N5O7S.C30H50N4O6/c1-36(2,3)51(49,50)24-38(20-14-11-15-21-38)42-35(48)41-28-17-13-10-8-6-7-9-12-16-27(31(44)33(46)39-22-25-18-19-25)40-32(45)30-29-26(37(29,4)5)23-43(30)34(28)47;1-35(2,3)50(48,49)23-37(20-14-11-15-21-37)41-34(47)40-27-17-13-10-8-6-7-9-12-16-26(30(43)32(45)38-24-18-19-24)39-31(44)29-28-25(36(28,4)5)22-42(29)33(27)46;1-8-37-32(45)30(43)24-17-14-12-10-9-11-13-15-18-25(33(46)42-21-23-28(36(23,5)6)29(42)31(44)38-24)39-34(47)40-26(35(2,3)4)22-41(7)51(48,49)27-19-16-20-50-27;1-7-37-31(44)29(42)25-18-14-11-9-8-10-12-15-19-26(32(45)41-22-24-27(35(24,5)6)28(41)30(43)38-25)39-33(46)40-36(20-16-13-17-21-36)23-49(47,48)34(2,3)4;1-7-17-31-26(37)24(35)20-15-13-11-9-8-10-12-14-16-21(33-28(39)40-29(2,3)4)27(38)34-18-19-22(30(19,5)6)23(34)25(36)32-20/h25-30H,6-24H2,1-5H3,(H,39,46)(H,40,45)(H2,41,42,48);24-29H,6-23H2,1-5H3,(H,38,45)(H,39,44)(H2,40,41,47);16,19-20,23-26,28-29H,8-15,17-18,21-22H2,1-7H3,(H,37,45)(H,38,44)(H2,39,40,47);24-28H,7-23H2,1-6H3,(H,37,44)(H,38,43)(H2,39,40,46);19-23H,7-18H2,1-6H3,(H,31,37)(H,32,36)(H,33,39)/t26-,27-,28-,29-,30-;25-,26-,27-,28-,29-;23-,24-,25-,26+,28-,29-;24-,25-,26-,27-,28-;19-,20-,21-,22-,23-/m00000/s1
InChIKeyULIGAQVQTJJMRK-NPCJSTMOSA-N
MW3475.77 g/mol
LogP18.95
Rot. Bonds36

About tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide

tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide (PubChem CID 161124089) has the molecular formula C177H293N25O34S5 and a molecular weight of 3475.77 g/mol. Its IUPAC name is tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide.

Molecular Properties

Compound Nametert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide
PubChem CID161124089
Molecular FormulaC177H293N25O34S5
Molecular Weight3475.77 g/mol
Exact Mass3473.06
IUPAC Nametert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide
SMILESCC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C(=O)C(=O)NC4CC4)CCCCCCCCC[C@H](NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21.CC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C(=O)C(=O)NCC4CC4)CCCCCCCCC[C@H](NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21.CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2cccs2)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C38H63N5O7S.C37H61N5O7S.C36H58N6O7S2.C36H61N5O7S.C30H50N4O6/c1-36(2,3)51(49,50)24-38(20-14-11-15-21-38)42-35(48)41-28-17-13-10-8-6-7-9-12-16-27(31(44)33(46)39-22-25-18-19-25)40-32(45)30-29-26(37(29,4)5)23-43(30)34(28)47;1-35(2,3)50(48,49)23-37(20-14-11-15-21-37)41-34(47)40-27-17-13-10-8-6-7-9-12-16-26(30(43)32(45)38-24-18-19-24)39-31(44)29-28-25(36(28,4)5)22-42(29)33(27)46;1-8-37-32(45)30(43)24-17-14-12-10-9-11-13-15-18-25(33(46)42-21-23-28(36(23,5)6)29(42)31(44)38-24)39-34(47)40-26(35(2,3)4)22-41(7)51(48,49)27-19-16-20-50-27;1-7-37-31(44)29(42)25-18-14-11-9-8-10-12-15-19-26(32(45)41-22-24-27(35(24,5)6)28(41)30(43)38-25)39-33(46)40-36(20-16-13-17-21-36)23-49(47,48)34(2,3)4;1-7-17-31-26(37)24(35)20-15-13-11-9-8-10-12-14-16-21(33-28(39)40-29(2,3)4)27(38)34-18-19-22(30(19,5)6)23(34)25(36)32-20/h25-30H,6-24H2,1-5H3,(H,39,46)(H,40,45)(H2,41,42,48);24-29H,6-23H2,1-5H3,(H,38,45)(H,39,44)(H2,40,41,47);16,19-20,23-26,28-29H,8-15,17-18,21-22H2,1-7H3,(H,37,45)(H,38,44)(H2,39,40,47);24-28H,7-23H2,1-6H3,(H,37,44)(H,38,43)(H2,39,40,46);19-23H,7-18H2,1-6H3,(H,31,37)(H,32,36)(H,33,39)/t26-,27-,28-,29-,30-;25-,26-,27-,28-,29-;23-,24-,25-,26+,28-,29-;24-,25-,26-,27-,28-;19-,20-,21-,22-,23-/m00000/s1
InChIKeyULIGAQVQTJJMRK-NPCJSTMOSA-N
XLogP18.95
TPSA820.55 Ų
H-Bond Donors19
H-Bond Acceptors35
Rotatable Bonds36
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003475.77
LogP ≤ 518.95
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1035

Analyze tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S,13S,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;tert-butyl N-[(3S,13S,16S,17R,19S)-13-[2-(ethylamino)-2-oxoacetyl]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;N-cyclopropyl-2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide;N-(cyclopropylmethyl)-2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide
CID 158203432
2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide
CID 147127211
2-[(3S,4S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide;N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,5,14-triazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3S,14S,17S,18R,20S)-3-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-19,19-dimethyl-2,8,16-trioxo-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide
CID 161071560
2-[(3R,14R,17S,18R,20S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
CID 42600355
2-[(3R,13R,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 11456519
tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
CID 162207368
2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide
CID 143801132
tert-butyl N-[(14S,17S,18R,20S)-14-[2-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
CID 86572579
2-[(3S,4S,13R,16S,17R,19S)-3-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
CID 11308604
tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
CID 16755999
2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide
CID 143801077
tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate;(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162251524

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide?
The IUPAC name of tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide (CID 161124089) is tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide.
What is the SMILES notation for tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide?
The canonical SMILES for tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide is CC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C(=O)C(=O)NC4CC4)CCCCCCCCC[C@H](NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21.CC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C(=O)C(=O)NCC4CC4)CCCCCCCCC[C@H](NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21.CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2cccs2)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.
What is the InChIKey of tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide?
The InChIKey is ULIGAQVQTJJMRK-NPCJSTMOSA-N. The full InChI is InChI=1S/C38H63N5O7S.C37H61N5O7S.C36H58N6O7S2.C36H61N5O7S.C30H50N4O6/c1-36(2,3)51(49,50)24-38(20-14-11-15-21-38)42-35(48)41-28-17-13-10-8-6-7-9-12-16-27(31(44)33(46)39-22-25-18-19-25)40-32(45)30-29-26(37(29,4)5)23-43(30)34(28)47;1-35(2,3)50(48,49)23-37(20-14-11-15-21-37)41-34(47)40-27-17-13-10-8-6-7-9-12-16-26(30(43)32(45)38-24-18-19-24)39-31(44)29-28-25(36(28,4)5)22-42(29)33(27)46;1-8-37-32(45)30(43)24-17-14-12-10-9-11-13-15-18-25(33(46)42-21-23-28(36(23,5)6)29(42)31(44)38-24)39-34(47)40-26(35(2,3)4)22-41(7)51(48,49)27-19-16-20-50-27;1-7-37-31(44)29(42)25-18-14-11-9-8-10-12-15-19-26(32(45)41-22-24-27(35(24,5)6)28(41)30(43)38-25)39-33(46)40-36(20-16-13-17-21-36)23-49(47,48)34(2,3)4;1-7-17-31-26(37)24(35)20-15-13-11-9-8-10-12-14-16-21(33-28(39)40-29(2,3)4)27(38)34-18-19-22(30(19,5)6)23(34)25(36)32-20/h25-30H,6-24H2,1-5H3,(H,39,46)(H,40,45)(H2,41,42,48);24-29H,6-23H2,1-5H3,(H,38,45)(H,39,44)(H2,40,41,47);16,19-20,23-26,28-29H,8-15,17-18,21-22H2,1-7H3,(H,37,45)(H,38,44)(H2,39,40,47);24-28H,7-23H2,1-6H3,(H,37,44)(H,38,43)(H2,39,40,46);19-23H,7-18H2,1-6H3,(H,31,37)(H,32,36)(H,33,39)/t26-,27-,28-,29-,30-;25-,26-,27-,28-,29-;23-,24-,25-,26+,28-,29-;24-,25-,26-,27-,28-;19-,20-,21-,22-,23-/m00000/s1.
What are the key properties of tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide?
tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide has a molecular weight of 3475.77 g/mol, XLogP of 18.95, 36 rotatable bonds, 19 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(propylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-N-ethyl-2-oxoacetamide is sourced from PubChem (CID 161124089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).