(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

C207H300F2N24O33 — CID 159373492

About (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

(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 (PubChem CID 159373492) has the molecular formula C207H300F2N24O33 and a molecular weight of 3690.81 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159373492
• Molecular Formula: C207H300F2N24O33
• Molecular Weight: 3690.81 g/mol
• Exact Mass: 3688.25
• IUPAC Name: (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
• SMILES: C.C.C.C.C.CCCC(CC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)Cc1nn[nH]n1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1.CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1.CCC[C@@H](CC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC(Cc1ccccc1)C(=O)O.CCC[C@@H](CC(=O)[C@@H]1[C@H]2CCC(F)(F)C2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)C[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](CC(=O)c1cnccn1)[C@@H](C)OC)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C47H58N4O8.C44H58F2N4O6.C40H58N4O6.C37H56N6O6.C34H50N6O7.5CH4/c1-5-14-33(42(55)41(54)26-35(46(58)59)23-30-15-8-6-9-16-30)25-40(53)38-24-32-19-12-13-20-34(32)29-51(38)45(57)43(47(2,3)4)50-44(56)36(31-17-10-7-11-18-31)27-39(52)37-28-48-21-22-49-37;1-6-13-30(39(54)37(53)22-27(2)28-14-9-7-10-15-28)23-36(52)38-31-18-19-44(45,46)33(31)26-50(38)42(56)40(43(3,4)5)49-41(55)32(29-16-11-8-12-17-29)24-35(51)34-25-47-20-21-48-34;1-5-10-27(36(48)34(47)20-26-15-16-26)21-33(46)35-30-14-9-13-28(30)24-44(35)39(50)37(40(2,3)4)43-38(49)29(19-25-11-7-6-8-12-25)22-32(45)31-23-41-17-18-42-31;1-5-10-24(33(47)30(46)17-22-15-16-22)18-29(45)32-27-14-9-13-25(27)21-43(32)36(49)34(37(2,3)4)38-35(48)28(23-11-7-6-8-12-23)19-26(44)20-31-39-41-42-40-31;1-7-9-24(28(42)32(45)37-21-12-13-21)38-31(44)27-22-11-8-10-20(22)18-40(27)33(46)29(34(3,4)5)39-30(43)23(19(2)47-6)16-26(41)25-17-35-14-15-36-25;;;;;/h6,8-9,12-13,15-16,19-22,28,31,33,35-36,38,43H,5,7,10-11,14,17-18,23-27,29H2,1-4H3,(H,50,56)(H,58,59);7,9-10,14-15,20-21,25,27,29-33,38,40H,6,8,11-13,16-19,22-24,26H2,1-5H3,(H,49,55);17-18,23,25-30,35,37H,5-16,19-22,24H2,1-4H3,(H,43,49);22-25,27-28,32,34H,5-21H2,1-4H3,(H,38,48)(H,39,40,41,42);14-15,17,19-24,27,29H,7-13,16,18H2,1-6H3,(H,37,45)(H,38,44)(H,39,43);5*1H4/t33-,35?,36+,38-,43+;27-,30-,31-,32+,33?,38-,40+;27?,28-,29+,30-,35-,37+;24?,25?,27-,28+,32-,34+;19-,20+,22+,23+,24+,27+,29-;;;;;/m00001...../s1
• InChIKey: LKAJXUUCZHBFDG-SYEQJQNOSA-N
• XLogP: 29.58
• TPSA: 816.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 43
• Rotatable Bonds: 85
• Heavy Atoms: 266
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3690.81
LogP ≤ 5	29.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.C.C.C.C.CCCC(CC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)Cc1nn[nH]n1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1.CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1.CCC[C@@H](CC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC(Cc1ccccc1)C(=O)O.CCC[C@@H](CC(=O)[C@@H]1[C@H]2CCC(F)(F)C2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)C[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](CC(=O)c1cnccn1)[C@@H](C)OC)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (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?

The InChIKey is LKAJXUUCZHBFDG-SYEQJQNOSA-N. The full InChI is InChI=1S/C47H58N4O8.C44H58F2N4O6.C40H58N4O6.C37H56N6O6.C34H50N6O7.5CH4/c1-5-14-33(42(55)41(54)26-35(46(58)59)23-30-15-8-6-9-16-30)25-40(53)38-24-32-19-12-13-20-34(32)29-51(38)45(57)43(47(2,3)4)50-44(56)36(31-17-10-7-11-18-31)27-39(52)37-28-48-21-22-49-37;1-6-13-30(39(54)37(53)22-27(2)28-14-9-7-10-15-28)23-36(52)38-31-18-19-44(45,46)33(31)26-50(38)42(56)40(43(3,4)5)49-41(55)32(29-16-11-8-12-17-29)24-35(51)34-25-47-20-21-48-34;1-5-10-27(36(48)34(47)20-26-15-16-26)21-33(46)35-30-14-9-13-28(30)24-44(35)39(50)37(40(2,3)4)43-38(49)29(19-25-11-7-6-8-12-25)22-32(45)31-23-41-17-18-42-31;1-5-10-24(33(47)30(46)17-22-15-16-22)18-29(45)32-27-14-9-13-25(27)21-43(32)36(49)34(37(2,3)4)38-35(48)28(23-11-7-6-8-12-23)19-26(44)20-31-39-41-42-40-31;1-7-9-24(28(42)32(45)37-21-12-13-21)38-31(44)27-22-11-8-10-20(22)18-40(27)33(46)29(34(3,4)5)39-30(43)23(19(2)47-6)16-26(41)25-17-35-14-15-36-25;;;;;/h6,8-9,12-13,15-16,19-22,28,31,33,35-36,38,43H,5,7,10-11,14,17-18,23-27,29H2,1-4H3,(H,50,56)(H,58,59);7,9-10,14-15,20-21,25,27,29-33,38,40H,6,8,11-13,16-19,22-24,26H2,1-5H3,(H,49,55);17-18,23,25-30,35,37H,5-16,19-22,24H2,1-4H3,(H,43,49);22-25,27-28,32,34H,5-21H2,1-4H3,(H,38,48)(H,39,40,41,42);14-15,17,19-24,27,29H,7-13,16,18H2,1-6H3,(H,37,45)(H,38,44)(H,39,43);5*1H4/t33-,35?,36+,38-,43+;27-,30-,31-,32+,33?,38-,40+;27?,28-,29+,30-,35-,37+;24?,25?,27-,28+,32-,34+;19-,20+,22+,23+,24+,27+,29-;;;;;/m00001...../s1.

What are the key properties of (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?

(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 has a molecular weight of 3690.81 g/mol, XLogP of 29.58, 85 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159373492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).