Question 1

What is the IUPAC name of [(2R)-3-methylbutan-2-yl] N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,5R)-2-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

Accepted Answer

The IUPAC name of [(2R)-3-methylbutan-2-yl] N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,5R)-2-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 162038325) is [(2R)-3-methylbutan-2-yl] N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,5R)-2-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Question 2

What is the SMILES notation for [(2R)-3-methylbutan-2-yl] N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,5R)-2-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

Accepted Answer

The canonical SMILES for [(2R)-3-methylbutan-2-yl] N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,5R)-2-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)COC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1)C1CCCCC1.CC(C)C[C@H](NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)O[C@H](C)C(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1CCC(C)N1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@@H](NC(=O)C1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)C1CCCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

Question 3

What is the InChIKey of [(2R)-3-methylbutan-2-yl] N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,5R)-2-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

Accepted Answer

The InChIKey is YWYBSNYLRHTMJL-PKQHWHJISA-N. The full InChI is InChI=1S/C39H60N6O8.C37H54N6O8.C37H56N6O8.C37H58N6O8.C36H56N6O8.C34H52N6O8/c1-24(2)19-28(33(47)35(49)40-21-30(46)42-31(36(50)44(7)8)26-15-11-9-12-16-26)41-34(48)29-20-39(5,6)23-45(29)37(51)32(27-17-13-10-14-18-27)43-38(52)53-22-25(3)4;1-6-13-27(32(45)34(47)38-19-28(44)40-29(35(48)42(4)5)23-14-9-7-10-15-23)39-33(46)31-26-18-25(26)20-43(31)36(49)30(24-16-11-8-12-17-24)41-37(50)51-21-22(2)3;1-6-15-27(32(45)34(47)38-22-29(44)40-30(35(48)42(4)5)25-16-9-7-10-17-25)39-33(46)28-20-13-14-21-43(28)36(49)31(26-18-11-8-12-19-26)41-37(50)51-23-24(2)3;1-12-16-25(29(45)32(47)38-20-27(44)40-28(33(48)42(10)11)24-17-14-13-15-18-24)39-31(46)26-19-37(8,9)21-43(26)34(49)30(36(5,6)7)41-35(50)51-23(4)22(2)3;1-21(2)17-24(28(44)31(46)37-19-26(43)39-27(32(47)41(10)11)23-15-13-12-14-16-23)38-30(45)25-18-36(8,9)20-42(25)33(48)29(35(5,6)7)40-34(49)50-22(3)4;1-10-14-23(27(42)30(44)35-19-25(41)37-26(31(45)39(8)9)22-15-12-11-13-16-22)36-29(43)24-18-17-21(4)40(24)32(46)28(34(5,6)7)38-33(47)48-20(2)3/h9,11-12,15-16,24-25,27-29,31-32H,10,13-14,17-23H2,1-8H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52);7,9-10,14-15,22,24-27,29-31H,6,8,11-13,16-21H2,1-5H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50);7,9-10,16-17,24,26-28,30-31H,6,8,11-15,18-23H2,1-5H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50);13-15,17-18,22-23,25-26,28,30H,12,16,19-21H2,1-11H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50);12-16,21-22,24-25,27,29H,17-20H2,1-11H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49);11-13,15-16,20-21,23-24,26,28H,10,14,17-19H2,1-9H3,(H,35,44)(H,36,43)(H,37,41)(H,38,47)/t28-,29-,31-,32-;25-,26-,27+,29?,30-,31?;27-,28?,30-,31-;23-,25?,26+,28+,30-;24-,25-,27-,29+;21?,23?,24-,26-,28+/m000100/s1.

Question 4

What are the key properties of [(2R)-3-methylbutan-2-yl] N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,5R)-2-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

Accepted Answer

[(2R)-3-methylbutan-2-yl] N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,5R)-2-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 4253.31 g/mol, XLogP of 14.67, 91 rotatable bonds, 24 hydrogen bond donors, and 48 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [(2R)-3-methylbutan-2-yl] N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,5R)-2-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 162038325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	[(2R)-3-methylbutan-2-yl] N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,5R)-2-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID	162038325
Molecular Formula	C220H336N36O48
Molecular Weight	4253.31 g/mol
Exact Mass	4250.50
IUPAC Name	[(2R)-3-methylbutan-2-yl] N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,5R)-2-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propan-2-yl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILES	CC(C)COC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1)C1CCCCC1.CC(C)C[C@H](NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)O[C@H](C)C(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1CCC(C)N1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@@H](NC(=O)C1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)C1CCCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChI	InChI=1S/C39H60N6O8.C37H54N6O8.C37H56N6O8.C37H58N6O8.C36H56N6O8.C34H52N6O8/c1-24(2)19-28(33(47)35(49)40-21-30(46)42-31(36(50)44(7)8)26-15-11-9-12-16-26)41-34(48)29-20-39(5,6)23-45(29)37(51)32(27-17-13-10-14-18-27)43-38(52)53-22-25(3)4;1-6-13-27(32(45)34(47)38-19-28(44)40-29(35(48)42(4)5)23-14-9-7-10-15-23)39-33(46)31-26-18-25(26)20-43(31)36(49)30(24-16-11-8-12-17-24)41-37(50)51-21-22(2)3;1-6-15-27(32(45)34(47)38-22-29(44)40-30(35(48)42(4)5)25-16-9-7-10-17-25)39-33(46)28-20-13-14-21-43(28)36(49)31(26-18-11-8-12-19-26)41-37(50)51-23-24(2)3;1-12-16-25(29(45)32(47)38-20-27(44)40-28(33(48)42(10)11)24-17-14-13-15-18-24)39-31(46)26-19-37(8,9)21-43(26)34(49)30(36(5,6)7)41-35(50)51-23(4)22(2)3;1-21(2)17-24(28(44)31(46)37-19-26(43)39-27(32(47)41(10)11)23-15-13-12-14-16-23)38-30(45)25-18-36(8,9)20-42(25)33(48)29(35(5,6)7)40-34(49)50-22(3)4;1-10-14-23(27(42)30(44)35-19-25(41)37-26(31(45)39(8)9)22-15-12-11-13-16-22)36-29(43)24-18-17-21(4)40(24)32(46)28(34(5,6)7)38-33(47)48-20(2)3/h9,11-12,15-16,24-25,27-29,31-32H,10,13-14,17-23H2,1-8H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52);7,9-10,14-15,22,24-27,29-31H,6,8,11-13,16-21H2,1-5H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50);7,9-10,16-17,24,26-28,30-31H,6,8,11-15,18-23H2,1-5H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50);13-15,17-18,22-23,25-26,28,30H,12,16,19-21H2,1-11H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50);12-16,21-22,24-25,27,29H,17-20H2,1-11H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49);11-13,15-16,20-21,23-24,26,28H,10,14,17-19H2,1-9H3,(H,35,44)(H,36,43)(H,37,41)(H,38,47)/t28-,29-,31-,32-;25-,26-,27+,29?,30-,31?;27-,28?,30-,31-;23-,25?,26+,28+,30-;24-,25-,27-,29+;21?,23?,24-,26-,28+/m000100/s1
InChIKey	YWYBSNYLRHTMJL-PKQHWHJISA-N
XLogP	14.67
TPSA	1099.92 Å²
H-Bond Donors	24
H-Bond Acceptors	48
Rotatable Bonds	91
Heavy Atoms	304
Complexity	—

Rule	Value
MW ≤ 500	4253.31
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	48

Molecular Properties

Lipinski Rule of Five

Related Compounds

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