N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide

C221H305F4N33O36 — CID 158163607

IUPACN-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
SMILESCCCC(CC(=O)C1[C@H]2CC[C@@H](OCOC)[C@H]2CN1C(=O)[C@@H](NC(=O)C(CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)C[C@H](C)c1ccccc1.CCCC(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)NC1CC1.CCC[C@H](CC(=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](CC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.CC[C@@H](C)NC(=O)C(=O)C(CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C.C[C@H](NC(=O)C(=O)C(CC(F)F)NC(O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C)c1ccccc1
InChIInChI=1S/C42H58N4O8.C40H56N6O6.C37H45F2N5O5.C35H52N6O6.C34H51N7O6.C33H43F2N5O5/c1-8-12-29(40(50)36(49)19-27(6)28-13-10-9-11-14-28)20-35(48)39-30-15-16-37(54-24-53-7)32(30)23-46(39)42(52)38(26(4)5)45-41(51)31(25(2)3)21-34(47)33-22-43-17-18-44-33;1-9-14-26(32(48)36(50)43-24(2)25-15-11-10-12-16-25)21-30(47)31-28-18-13-17-27(28)23-46(31)38(52)34(40(6,7)8)45-37(51)33(39(3,4)5)44-35(49)29-22-41-19-20-42-29;1-21(22-11-6-5-7-12-22)41-35(48)31(45)28(19-29(38)39)42-34(47)30-24-15-10-13-23(24)20-44(30)36(49)32(37(2,3)4)43-33(46)26-17-18-40-27-16-9-8-14-25(26)27;1-8-10-24(28(43)32(46)38-21-13-14-21)39-31(45)27-22-12-9-11-20(22)19-41(27)33(47)23(34(2,3)4)17-26(42)29(35(5,6)7)40-30(44)25-18-36-15-16-37-25;1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23;1-6-18(2)37-31(44)27(41)24(16-25(34)35)38-30(43)26-20-12-9-10-19(20)17-40(26)32(45)28(33(3,4)5)39-29(42)22-14-15-36-23-13-8-7-11-21(22)23/h9-11,13-14,17-18,22,25-27,29-32,37-39H,8,12,15-16,19-21,23-24H2,1-7H3,(H,45,51);10-12,15-16,19-20,22,24,26-28,31,33-34H,9,13-14,17-18,21,23H2,1-8H3,(H,43,50)(H,44,49)(H,45,51);5-9,11-12,14,16-18,21,23-24,28-30,32,34,42,47H,10,13,15,19-20H2,1-4H3,(H,41,48)(H,43,46);15-16,18,20-24,27,29H,8-14,17,19H2,1-7H3,(H,38,46)(H,39,45)(H,40,44);15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46);7-8,11,13-15,18-20,24-26,28H,6,9-10,12,16-17H2,1-5H3,(H,37,44)(H,38,43)(H,39,42)/t27-,29?,30-,31?,32-,37+,38-,39?;24-,26+,27-,28-,31-,33+,34+;21-,23-,24-,28?,30-,32+,34?;20-,22-,23+,24-,27-,29+;19-,21-,22?,24-,26+,27+;18-,19+,20+,24?,26+,28-/m000001/s1
InChIKeyFWOMNUYFHALSEV-LXYJVLLNSA-N
MW4076.06 g/mol
LogP22.93
Rot. Bonds83

About N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide (PubChem CID 158163607) has the molecular formula C221H305F4N33O36 and a molecular weight of 4076.06 g/mol. Its IUPAC name is N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
PubChem CID158163607
Molecular FormulaC221H305F4N33O36
Molecular Weight4076.06 g/mol
Exact Mass4073.30
IUPAC NameN-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
SMILESCCCC(CC(=O)C1[C@H]2CC[C@@H](OCOC)[C@H]2CN1C(=O)[C@@H](NC(=O)C(CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)C[C@H](C)c1ccccc1.CCCC(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)NC1CC1.CCC[C@H](CC(=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](CC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.CC[C@@H](C)NC(=O)C(=O)C(CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C.C[C@H](NC(=O)C(=O)C(CC(F)F)NC(O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C)c1ccccc1
InChIInChI=1S/C42H58N4O8.C40H56N6O6.C37H45F2N5O5.C35H52N6O6.C34H51N7O6.C33H43F2N5O5/c1-8-12-29(40(50)36(49)19-27(6)28-13-10-9-11-14-28)20-35(48)39-30-15-16-37(54-24-53-7)32(30)23-46(39)42(52)38(26(4)5)45-41(51)31(25(2)3)21-34(47)33-22-43-17-18-44-33;1-9-14-26(32(48)36(50)43-24(2)25-15-11-10-12-16-25)21-30(47)31-28-18-13-17-27(28)23-46(31)38(52)34(40(6,7)8)45-37(51)33(39(3,4)5)44-35(49)29-22-41-19-20-42-29;1-21(22-11-6-5-7-12-22)41-35(48)31(45)28(19-29(38)39)42-34(47)30-24-15-10-13-23(24)20-44(30)36(49)32(37(2,3)4)43-33(46)26-17-18-40-27-16-9-8-14-25(26)27;1-8-10-24(28(43)32(46)38-21-13-14-21)39-31(45)27-22-12-9-11-20(22)19-41(27)33(47)23(34(2,3)4)17-26(42)29(35(5,6)7)40-30(44)25-18-36-15-16-37-25;1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23;1-6-18(2)37-31(44)27(41)24(16-25(34)35)38-30(43)26-20-12-9-10-19(20)17-40(26)32(45)28(33(3,4)5)39-29(42)22-14-15-36-23-13-8-7-11-21(22)23/h9-11,13-14,17-18,22,25-27,29-32,37-39H,8,12,15-16,19-21,23-24H2,1-7H3,(H,45,51);10-12,15-16,19-20,22,24,26-28,31,33-34H,9,13-14,17-18,21,23H2,1-8H3,(H,43,50)(H,44,49)(H,45,51);5-9,11-12,14,16-18,21,23-24,28-30,32,34,42,47H,10,13,15,19-20H2,1-4H3,(H,41,48)(H,43,46);15-16,18,20-24,27,29H,8-14,17,19H2,1-7H3,(H,38,46)(H,39,45)(H,40,44);15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46);7-8,11,13-15,18-20,24-26,28H,6,9-10,12,16-17H2,1-5H3,(H,37,44)(H,38,43)(H,39,42)/t27-,29?,30-,31?,32-,37+,38-,39?;24-,26+,27-,28-,31-,33+,34+;21-,23-,24-,28?,30-,32+,34?;20-,22-,23+,24-,27-,29+;19-,21-,22?,24-,26+,27+;18-,19+,20+,24?,26+,28-/m000001/s1
InChIKeyFWOMNUYFHALSEV-LXYJVLLNSA-N
XLogP22.93
TPSA954.85 Ų
H-Bond Donors18
H-Bond Acceptors47
Rotatable Bonds83
Heavy Atoms294
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004076.06
LogP ≤ 522.93
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1047

Analyze N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-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,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 10212585
(2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
CID 158782355
(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
(3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 10146817
(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclobutyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;(2R)-6-[2-[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-yl]-2-oxoethyl]-2-benzyl-4,5-dioxononanoic acid
CID 158944037
(2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
CID 157397328
N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-(4,4-difluorobutylsulfanyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide
CID 162559612
(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)-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
N-[(1S,4S)-4-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1-cyclohexyl-5,5-dimethyl-2-oxohexyl]-5-methyl-1,2-oxazole-3-carboxamide;[(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;bis([(3R,5S)-5-[(3R)-5,5-difluoro-6-[[(1S)-1-naphthalen-2-ylethyl]amino]-4,6-dioxo-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate);[(3R,5S)-5-[(3R)-6-(ethylamino)-5,5-difluoro-4,6-dioxo-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 159775811
(3S,3aS,6aR)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-[(1R)-1-methoxyethyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R)-N-[(2S)-1-[(3S,3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-pyrazin-2-ylbutanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-5-(2H-tetrazol-5-yl)pentanamide;(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S,7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide;(6S)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid;methane
CID 159373492

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide (CID 158163607) is N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide is CCCC(CC(=O)C1[C@H]2CC[C@@H](OCOC)[C@H]2CN1C(=O)[C@@H](NC(=O)C(CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)C[C@H](C)c1ccccc1.CCCC(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)NC1CC1.CCC[C@H](CC(=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](CC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.CC[C@@H](C)NC(=O)C(=O)C(CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C.C[C@H](NC(=O)C(=O)C(CC(F)F)NC(O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The InChIKey is FWOMNUYFHALSEV-LXYJVLLNSA-N. The full InChI is InChI=1S/C42H58N4O8.C40H56N6O6.C37H45F2N5O5.C35H52N6O6.C34H51N7O6.C33H43F2N5O5/c1-8-12-29(40(50)36(49)19-27(6)28-13-10-9-11-14-28)20-35(48)39-30-15-16-37(54-24-53-7)32(30)23-46(39)42(52)38(26(4)5)45-41(51)31(25(2)3)21-34(47)33-22-43-17-18-44-33;1-9-14-26(32(48)36(50)43-24(2)25-15-11-10-12-16-25)21-30(47)31-28-18-13-17-27(28)23-46(31)38(52)34(40(6,7)8)45-37(51)33(39(3,4)5)44-35(49)29-22-41-19-20-42-29;1-21(22-11-6-5-7-12-22)41-35(48)31(45)28(19-29(38)39)42-34(47)30-24-15-10-13-23(24)20-44(30)36(49)32(37(2,3)4)43-33(46)26-17-18-40-27-16-9-8-14-25(26)27;1-8-10-24(28(43)32(46)38-21-13-14-21)39-31(45)27-22-12-9-11-20(22)19-41(27)33(47)23(34(2,3)4)17-26(42)29(35(5,6)7)40-30(44)25-18-36-15-16-37-25;1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23;1-6-18(2)37-31(44)27(41)24(16-25(34)35)38-30(43)26-20-12-9-10-19(20)17-40(26)32(45)28(33(3,4)5)39-29(42)22-14-15-36-23-13-8-7-11-21(22)23/h9-11,13-14,17-18,22,25-27,29-32,37-39H,8,12,15-16,19-21,23-24H2,1-7H3,(H,45,51);10-12,15-16,19-20,22,24,26-28,31,33-34H,9,13-14,17-18,21,23H2,1-8H3,(H,43,50)(H,44,49)(H,45,51);5-9,11-12,14,16-18,21,23-24,28-30,32,34,42,47H,10,13,15,19-20H2,1-4H3,(H,41,48)(H,43,46);15-16,18,20-24,27,29H,8-14,17,19H2,1-7H3,(H,38,46)(H,39,45)(H,40,44);15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46);7-8,11,13-15,18-20,24-26,28H,6,9-10,12,16-17H2,1-5H3,(H,37,44)(H,38,43)(H,39,42)/t27-,29?,30-,31?,32-,37+,38-,39?;24-,26+,27-,28-,31-,33+,34+;21-,23-,24-,28?,30-,32+,34?;20-,22-,23+,24-,27-,29+;19-,21-,22?,24-,26+,27+;18-,19+,20+,24?,26+,28-/m000001/s1.
What are the key properties of N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 4076.06 g/mol, XLogP of 22.93, 83 rotatable bonds, 18 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[(2R)-butan-2-yl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(3S,3aS,6aR)-2-[(2S,5S)-2-tert-butyl-6,6-dimethyl-4-oxo-5-(pyrazine-2-carbonylamino)heptanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;N-[(2S)-1-[(3S,3aS,6aR)-3-[[[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-hydroxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-4-carboxamide;(2R)-N-[(2S)-1-[(3aS,6R,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide;N-[(2S)-1-[[(2S)-1-[(3S,3aS,6aR)-3-[(3R)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 158163607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).