(3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C219H322N42O36 — CID 159094881

IUPAC(3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCC(NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)C(C)C.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)CC.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)CC)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/2C39H55N7O6.C36H49N7O6.C36H57N7O6.C35H55N7O6.C34H51N7O6/c1-9-14-27(30(47)35(50)42-23(2)24-15-11-10-12-16-24)43-34(49)29-26-18-13-17-25(26)22-46(29)37(52)32(39(6,7)8)45-36(51)31(38(3,4)5)44-33(48)28-21-40-19-20-41-28;1-8-14-28(32(47)37(51)42-24(4)25-15-11-10-12-16-25)43-36(50)31-27-18-13-17-26(27)22-46(31)38(52)33(39(5,6)7)45-35(49)30(23(3)9-2)44-34(48)29-21-40-19-20-41-29;1-8-11-24(27(44)32(47)39-23-14-15-23)40-31(46)26-18-21-12-9-10-13-22(21)20-43(26)34(49)29(36(5,6)7)42-33(48)28(35(2,3)4)41-30(45)25-19-37-16-17-38-25;1-11-13-24(27(44)32(47)39-21(4)20(2)3)40-31(46)26-23-15-12-14-22(23)19-43(26)34(49)29(36(8,9)10)42-33(48)28(35(5,6)7)41-30(45)25-18-37-16-17-38-25;1-10-13-23(26(43)31(46)38-20(3)11-2)39-30(45)25-22-15-12-14-21(22)19-42(25)33(48)28(35(7,8)9)41-32(47)27(34(4,5)6)40-29(44)24-18-36-16-17-37-24;1-7-10-23(27(42)32(46)37-21-13-14-21)38-31(45)26-22-12-9-11-20(22)18-41(26)33(47)28(34(4,5)6)40-30(44)25(19(3)8-2)39-29(43)24-17-35-15-16-36-24/h10-12,15-16,19-21,23,25-27,29,31-32H,9,13-14,17-18,22H2,1-8H3,(H,42,50)(H,43,49)(H,44,48)(H,45,51);10-12,15-16,19-21,23-24,26-28,30-31,33H,8-9,13-14,17-18,22H2,1-7H3,(H,42,51)(H,43,50)(H,44,48)(H,45,49);9-10,12-13,16-17,19,23-24,26,28-29H,8,11,14-15,18,20H2,1-7H3,(H,39,47)(H,40,46)(H,41,45)(H,42,48);16-18,20-24,26,28-29H,11-15,19H2,1-10H3,(H,39,47)(H,40,46)(H,41,45)(H,42,48);16-18,20-23,25,27-28H,10-15,19H2,1-9H3,(H,38,46)(H,39,45)(H,40,44)(H,41,47);15-17,19-23,25-26,28H,7-14,18H2,1-6H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t23-,25-,26-,27-,29-,31+,32+;23?,24-,26-,27-,28-,30-,31-,33+;24?,26-,28+,29+;21-,22-,23-,24-,26-,28+,29+;20-,21-,22-,23-,25-,27+,28+;19?,20-,22-,23-,25-,26-,28+/m000000/s1
InChIKeyKCNRQRYGFOTPEI-GTFRAEGFSA-N
MW4119.24 g/mol
LogP16.51
Rot. Bonds80

About (3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 159094881) has the molecular formula C219H322N42O36 and a molecular weight of 4119.24 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID159094881
Molecular FormulaC219H322N42O36
Molecular Weight4119.24 g/mol
Exact Mass4116.47
IUPAC Name(3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCC(NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)C(C)C.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)CC.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)CC)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/2C39H55N7O6.C36H49N7O6.C36H57N7O6.C35H55N7O6.C34H51N7O6/c1-9-14-27(30(47)35(50)42-23(2)24-15-11-10-12-16-24)43-34(49)29-26-18-13-17-25(26)22-46(29)37(52)32(39(6,7)8)45-36(51)31(38(3,4)5)44-33(48)28-21-40-19-20-41-28;1-8-14-28(32(47)37(51)42-24(4)25-15-11-10-12-16-25)43-36(50)31-27-18-13-17-26(27)22-46(31)38(52)33(39(5,6)7)45-35(49)30(23(3)9-2)44-34(48)29-21-40-19-20-41-29;1-8-11-24(27(44)32(47)39-23-14-15-23)40-31(46)26-18-21-12-9-10-13-22(21)20-43(26)34(49)29(36(5,6)7)42-33(48)28(35(2,3)4)41-30(45)25-19-37-16-17-38-25;1-11-13-24(27(44)32(47)39-21(4)20(2)3)40-31(46)26-23-15-12-14-22(23)19-43(26)34(49)29(36(8,9)10)42-33(48)28(35(5,6)7)41-30(45)25-18-37-16-17-38-25;1-10-13-23(26(43)31(46)38-20(3)11-2)39-30(45)25-22-15-12-14-21(22)19-42(25)33(48)28(35(7,8)9)41-32(47)27(34(4,5)6)40-29(44)24-18-36-16-17-37-24;1-7-10-23(27(42)32(46)37-21-13-14-21)38-31(45)26-22-12-9-11-20(22)18-41(26)33(47)28(34(4,5)6)40-30(44)25(19(3)8-2)39-29(43)24-17-35-15-16-36-24/h10-12,15-16,19-21,23,25-27,29,31-32H,9,13-14,17-18,22H2,1-8H3,(H,42,50)(H,43,49)(H,44,48)(H,45,51);10-12,15-16,19-21,23-24,26-28,30-31,33H,8-9,13-14,17-18,22H2,1-7H3,(H,42,51)(H,43,50)(H,44,48)(H,45,49);9-10,12-13,16-17,19,23-24,26,28-29H,8,11,14-15,18,20H2,1-7H3,(H,39,47)(H,40,46)(H,41,45)(H,42,48);16-18,20-24,26,28-29H,11-15,19H2,1-10H3,(H,39,47)(H,40,46)(H,41,45)(H,42,48);16-18,20-23,25,27-28H,10-15,19H2,1-9H3,(H,38,46)(H,39,45)(H,40,44)(H,41,47);15-17,19-23,25-26,28H,7-14,18H2,1-6H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t23-,25-,26-,27-,29-,31+,32+;23?,24-,26-,27-,28-,30-,31-,33+;24?,26-,28+,29+;21-,22-,23-,24-,26-,28+,29+;20-,21-,22-,23-,25-,27+,28+;19?,20-,22-,23-,25-,26-,28+/m000000/s1
InChIKeyKCNRQRYGFOTPEI-GTFRAEGFSA-N
XLogP16.51
TPSA1077.36 Ų
H-Bond Donors24
H-Bond Acceptors48
Rotatable Bonds80
Heavy Atoms297
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004119.24
LogP ≤ 516.51
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1048

Analyze (3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-2-(2-oxo-2-pyrazin-2-ylethyl)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(2-oxo-2-pyrazin-2-ylethyl)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(2-oxo-2-pyrazin-2-ylethyl)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-2-(2-oxo-2-pyrazin-2-ylethyl)pentanoyl]amino]butanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,3S)-N-[(2S)-1-[(3S)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methyl-2-(2-oxo-2-pyrazin-2-ylethyl)pentanamide
CID 160840026
(3S,3aS,6aR)-2-[(2R)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 10234083
(3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59356478
(3S,3aS,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 10212016
(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1R)-1-pyridin-3-ylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 70837566
(3S,3aS,6aR)-2-[(2R)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 10190243
(3S,3aS,6aR)-2-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 68649584
(3S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59428264
(3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59428223
(3S,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 58766820
(3aS,6aR)-2-[(2R)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 70913366
(3R,3aR,6aR)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59428253

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 159094881) is (3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCC(NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)C(C)C.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)CC.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)CC)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of (3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KCNRQRYGFOTPEI-GTFRAEGFSA-N. The full InChI is InChI=1S/2C39H55N7O6.C36H49N7O6.C36H57N7O6.C35H55N7O6.C34H51N7O6/c1-9-14-27(30(47)35(50)42-23(2)24-15-11-10-12-16-24)43-34(49)29-26-18-13-17-25(26)22-46(29)37(52)32(39(6,7)8)45-36(51)31(38(3,4)5)44-33(48)28-21-40-19-20-41-28;1-8-14-28(32(47)37(51)42-24(4)25-15-11-10-12-16-25)43-36(50)31-27-18-13-17-26(27)22-46(31)38(52)33(39(5,6)7)45-35(49)30(23(3)9-2)44-34(48)29-21-40-19-20-41-29;1-8-11-24(27(44)32(47)39-23-14-15-23)40-31(46)26-18-21-12-9-10-13-22(21)20-43(26)34(49)29(36(5,6)7)42-33(48)28(35(2,3)4)41-30(45)25-19-37-16-17-38-25;1-11-13-24(27(44)32(47)39-21(4)20(2)3)40-31(46)26-23-15-12-14-22(23)19-43(26)34(49)29(36(8,9)10)42-33(48)28(35(5,6)7)41-30(45)25-18-37-16-17-38-25;1-10-13-23(26(43)31(46)38-20(3)11-2)39-30(45)25-22-15-12-14-21(22)19-42(25)33(48)28(35(7,8)9)41-32(47)27(34(4,5)6)40-29(44)24-18-36-16-17-37-24;1-7-10-23(27(42)32(46)37-21-13-14-21)38-31(45)26-22-12-9-11-20(22)18-41(26)33(47)28(34(4,5)6)40-30(44)25(19(3)8-2)39-29(43)24-17-35-15-16-36-24/h10-12,15-16,19-21,23,25-27,29,31-32H,9,13-14,17-18,22H2,1-8H3,(H,42,50)(H,43,49)(H,44,48)(H,45,51);10-12,15-16,19-21,23-24,26-28,30-31,33H,8-9,13-14,17-18,22H2,1-7H3,(H,42,51)(H,43,50)(H,44,48)(H,45,49);9-10,12-13,16-17,19,23-24,26,28-29H,8,11,14-15,18,20H2,1-7H3,(H,39,47)(H,40,46)(H,41,45)(H,42,48);16-18,20-24,26,28-29H,11-15,19H2,1-10H3,(H,39,47)(H,40,46)(H,41,45)(H,42,48);16-18,20-23,25,27-28H,10-15,19H2,1-9H3,(H,38,46)(H,39,45)(H,40,44)(H,41,47);15-17,19-23,25-26,28H,7-14,18H2,1-6H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t23-,25-,26-,27-,29-,31+,32+;23?,24-,26-,27-,28-,30-,31-,33+;24?,26-,28+,29+;21-,22-,23-,24-,26-,28+,29+;20-,21-,22-,23-,25-,27+,28+;19?,20-,22-,23-,25-,26-,28+/m000000/s1.
What are the key properties of (3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 4119.24 g/mol, XLogP of 16.51, 80 rotatable bonds, 24 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]butanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 159094881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).