[(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C179H262N28O36 — CID 161302828

IUPAC[(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1.CC1(C)CC(=O)N(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C)C(=O)C1.CC1(C)CC(=O)N(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C)C(=O)C1.CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/2C47H69N7O9.C43H63N7O9.C42H61N7O9/c1-8-14-33(38(57)41(59)48-31-17-18-31)49-40(58)34-23-32(63-44(62)52-22-19-29-15-10-11-16-30(29)26-52)27-53(34)42(60)39(47(7)20-12-9-13-21-47)51-43(61)50-35(45(2,3)4)28-54-36(55)24-46(5,6)25-37(54)56;1-9-16-33(38(57)41(59)48-22-10-2)49-40(58)34-24-32(63-44(62)52-23-19-30-17-12-13-18-31(30)27-52)28-53(34)42(60)39(47(8)20-14-11-15-21-47)51-43(61)50-35(45(3,4)5)29-54-36(55)25-46(6,7)26-37(54)56;1-41(2,3)31(24-50-32(51)20-43(7,8)21-33(50)52)46-39(57)47-35(42(4,5)6)38(56)49-23-28(59-40(58)48-17-16-26-14-9-10-15-27(26)22-48)19-30(49)37(55)45-29(34(53)36(44)54)18-25-12-11-13-25;1-40(2,3)30(23-49-31(50)19-42(7,8)20-32(49)51)45-38(56)46-34(41(4,5)6)37(55)48-22-27(58-39(57)47-16-15-25-11-9-10-12-26(25)21-47)18-29(48)36(54)44-28(17-24-13-14-24)33(52)35(43)53/h10-11,15-16,31-35,39H,8-9,12-14,17-28H2,1-7H3,(H,48,59)(H,49,58)(H2,50,51,61);10,12-13,17-18,32-35,39H,2,9,11,14-16,19-29H2,1,3-8H3,(H,48,59)(H,49,58)(H2,50,51,61);9-10,14-15,25,28-31,35H,11-13,16-24H2,1-8H3,(H2,44,54)(H,45,55)(H2,46,47,57);9-12,24,27-30,34H,13-23H2,1-8H3,(H2,43,53)(H,44,54)(H2,45,46,56)/t2*32-,33?,34+,35-,39-;28-,29?,30+,31-,35-;27-,28?,29+,30-,34-/m1111/s1
InChIKeyVHVRHEJZRJXTBZ-SOELEPOSSA-N
MW3382.22 g/mol
LogP15.02
Rot. Bonds53

About [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 161302828) has the molecular formula C179H262N28O36 and a molecular weight of 3382.22 g/mol. Its IUPAC name is [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID161302828
Molecular FormulaC179H262N28O36
Molecular Weight3382.22 g/mol
Exact Mass3379.95
IUPAC Name[(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1.CC1(C)CC(=O)N(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C)C(=O)C1.CC1(C)CC(=O)N(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C)C(=O)C1.CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/2C47H69N7O9.C43H63N7O9.C42H61N7O9/c1-8-14-33(38(57)41(59)48-31-17-18-31)49-40(58)34-23-32(63-44(62)52-22-19-29-15-10-11-16-30(29)26-52)27-53(34)42(60)39(47(7)20-12-9-13-21-47)51-43(61)50-35(45(2,3)4)28-54-36(55)24-46(5,6)25-37(54)56;1-9-16-33(38(57)41(59)48-22-10-2)49-40(58)34-24-32(63-44(62)52-23-19-30-17-12-13-18-31(30)27-52)28-53(34)42(60)39(47(8)20-14-11-15-21-47)51-43(61)50-35(45(3,4)5)29-54-36(55)25-46(6,7)26-37(54)56;1-41(2,3)31(24-50-32(51)20-43(7,8)21-33(50)52)46-39(57)47-35(42(4,5)6)38(56)49-23-28(59-40(58)48-17-16-26-14-9-10-15-27(26)22-48)19-30(49)37(55)45-29(34(53)36(44)54)18-25-12-11-13-25;1-40(2,3)30(23-49-31(50)19-42(7,8)20-32(49)51)45-38(56)46-34(41(4,5)6)37(55)48-22-27(58-39(57)47-16-15-25-11-9-10-12-26(25)21-47)18-29(48)36(54)44-28(17-24-13-14-24)33(52)35(43)53/h10-11,15-16,31-35,39H,8-9,12-14,17-28H2,1-7H3,(H,48,59)(H,49,58)(H2,50,51,61);10,12-13,17-18,32-35,39H,2,9,11,14-16,19-29H2,1,3-8H3,(H,48,59)(H,49,58)(H2,50,51,61);9-10,14-15,25,28-31,35H,11-13,16-24H2,1-8H3,(H2,44,54)(H,45,55)(H2,46,47,57);9-12,24,27-30,34H,13-23H2,1-8H3,(H2,43,53)(H,44,54)(H2,45,46,56)/t2*32-,33?,34+,35-,39-;28-,29?,30+,31-,35-;27-,28?,29+,30-,34-/m1111/s1
InChIKeyVHVRHEJZRJXTBZ-SOELEPOSSA-N
XLogP15.02
TPSA842.50 Ų
H-Bond Donors16
H-Bond Acceptors36
Rotatable Bonds53
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003382.22
LogP ≤ 515.02
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1036

Analyze [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11578806
[(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 159046007
[(3R,5S)-5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11542455
[(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89172298
[(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11672324
[(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 160699024
[5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11520713
[(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate
CID 143350601
[(3R,5S)-5-[[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58793684
[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate
CID 143361311
[(5S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58769738
[(3R)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate
CID 143351871

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 161302828) is [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1.CC1(C)CC(=O)N(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C)C(=O)C1.CC1(C)CC(=O)N(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C)C(=O)C1.CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NC1CC1.
What is the InChIKey of [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VHVRHEJZRJXTBZ-SOELEPOSSA-N. The full InChI is InChI=1S/2C47H69N7O9.C43H63N7O9.C42H61N7O9/c1-8-14-33(38(57)41(59)48-31-17-18-31)49-40(58)34-23-32(63-44(62)52-22-19-29-15-10-11-16-30(29)26-52)27-53(34)42(60)39(47(7)20-12-9-13-21-47)51-43(61)50-35(45(2,3)4)28-54-36(55)24-46(5,6)25-37(54)56;1-9-16-33(38(57)41(59)48-22-10-2)49-40(58)34-24-32(63-44(62)52-23-19-30-17-12-13-18-31(30)27-52)28-53(34)42(60)39(47(8)20-14-11-15-21-47)51-43(61)50-35(45(3,4)5)29-54-36(55)25-46(6,7)26-37(54)56;1-41(2,3)31(24-50-32(51)20-43(7,8)21-33(50)52)46-39(57)47-35(42(4,5)6)38(56)49-23-28(59-40(58)48-17-16-26-14-9-10-15-27(26)22-48)19-30(49)37(55)45-29(34(53)36(44)54)18-25-12-11-13-25;1-40(2,3)30(23-49-31(50)19-42(7,8)20-32(49)51)45-38(56)46-34(41(4,5)6)37(55)48-22-27(58-39(57)47-16-15-25-11-9-10-12-26(25)21-47)18-29(48)36(54)44-28(17-24-13-14-24)33(52)35(43)53/h10-11,15-16,31-35,39H,8-9,12-14,17-28H2,1-7H3,(H,48,59)(H,49,58)(H2,50,51,61);10,12-13,17-18,32-35,39H,2,9,11,14-16,19-29H2,1,3-8H3,(H,48,59)(H,49,58)(H2,50,51,61);9-10,14-15,25,28-31,35H,11-13,16-24H2,1-8H3,(H2,44,54)(H,45,55)(H2,46,47,57);9-12,24,27-30,34H,13-23H2,1-8H3,(H2,43,53)(H,44,54)(H2,45,46,56)/t2*32-,33?,34+,35-,39-;28-,29?,30+,31-,35-;27-,28?,29+,30-,34-/m1111/s1.
What are the key properties of [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 3382.22 g/mol, XLogP of 15.02, 53 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 161302828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).