(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

C187H274N28O30 — CID 160840026

About (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

(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 (PubChem CID 160840026) has the molecular formula C187H274N28O30 and a molecular weight of 3394.41 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 160840026
• Molecular Formula: C187H274N28O30
• Molecular Weight: 3394.41 g/mol
• Exact Mass: 3392.08
• IUPAC Name: (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
• SMILES: CCC[C@H](CC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)CC1CC1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(CC(=O)c1cnccn1)C(C)CC)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](CC(=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](CC(=O)c1cnccn1)[C@@H](C)CC)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](CC(=O)c1cnccn1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)N[C@@H](C)CC
• InChI: InChI=1S/C40H56N6O6.C39H52N4O6.C37H58N6O6.C36H56N6O6.C35H52N6O6/c1-8-14-30(34(48)38(51)43-25(4)26-15-11-10-12-16-26)44-37(50)33-28-18-13-17-27(28)23-46(33)39(52)35(40(5,6)7)45-36(49)29(24(3)9-2)21-32(47)31-22-41-19-20-42-31;1-7-11-27(35(47)34(46)18-25-14-15-25)20-33(45)31-19-26-12-9-10-13-28(26)23-43(31)38(49)36(39(4,5)6)42-37(48)29(24(3)8-2)21-32(44)30-22-40-16-17-41-30;1-10-13-27(31(45)35(48)40-23(6)21(3)4)41-34(47)30-25-15-12-14-24(25)20-43(30)36(49)32(37(7,8)9)42-33(46)26(22(5)11-2)18-29(44)28-19-38-16-17-39-28;1-9-13-26(30(44)34(47)39-22(5)11-3)40-33(46)29-24-15-12-14-23(24)20-42(29)35(48)31(36(6,7)8)41-32(45)25(21(4)10-2)18-28(43)27-19-37-16-17-38-27;1-7-10-25(29(43)33(46)38-22-13-14-22)39-32(45)28-23-12-9-11-21(23)19-41(28)34(47)30(35(4,5)6)40-31(44)24(20(3)8-2)17-27(42)26-18-36-15-16-37-26/h10-12,15-16,19-20,22,24-25,27-30,33,35H,8-9,13-14,17-18,21,23H2,1-7H3,(H,43,51)(H,44,50)(H,45,49);9-10,12-13,16-17,22,24-25,27,29,31,36H,7-8,11,14-15,18-21,23H2,1-6H3,(H,42,48);16-17,19,21-27,30,32H,10-15,18,20H2,1-9H3,(H,40,48)(H,41,47)(H,42,46);16-17,19,21-26,29,31H,9-15,18,20H2,1-8H3,(H,39,47)(H,40,46)(H,41,45);15-16,18,20-25,28,30H,7-14,17,19H2,1-6H3,(H,38,46)(H,39,45)(H,40,44)/t24?,25-,27-,28-,29?,30-,33-,35+;24-,27+,29-,31-,36+;22-,23-,24-,25-,26-,27-,30-,32+;21-,22-,23-,24-,25-,26-,29-,31+;20?,21-,23-,24-,25-,28-,30+/m00000/s1
• InChIKey: SHXFPPNBVIQTSC-GUUGEZRDSA-N
• XLogP: 20.64
• TPSA: 813.59 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 40
• Rotatable Bonds: 80
• Heavy Atoms: 245
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3394.41
LogP ≤ 5	20.64
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	40

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)-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC[C@H](CC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)CC1CC1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(CC(=O)c1cnccn1)C(C)CC)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](CC(=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](CC(=O)c1cnccn1)[C@@H](C)CC)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](CC(=O)c1cnccn1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)N[C@@H](C)CC.

What is the InChIKey of (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?

The InChIKey is SHXFPPNBVIQTSC-GUUGEZRDSA-N. The full InChI is InChI=1S/C40H56N6O6.C39H52N4O6.C37H58N6O6.C36H56N6O6.C35H52N6O6/c1-8-14-30(34(48)38(51)43-25(4)26-15-11-10-12-16-26)44-37(50)33-28-18-13-17-27(28)23-46(33)39(52)35(40(5,6)7)45-36(49)29(24(3)9-2)21-32(47)31-22-41-19-20-42-31;1-7-11-27(35(47)34(46)18-25-14-15-25)20-33(45)31-19-26-12-9-10-13-28(26)23-43(31)38(49)36(39(4,5)6)42-37(48)29(24(3)8-2)21-32(44)30-22-40-16-17-41-30;1-10-13-27(31(45)35(48)40-23(6)21(3)4)41-34(47)30-25-15-12-14-24(25)20-43(30)36(49)32(37(7,8)9)42-33(46)26(22(5)11-2)18-29(44)28-19-38-16-17-39-28;1-9-13-26(30(44)34(47)39-22(5)11-3)40-33(46)29-24-15-12-14-23(24)20-42(29)35(48)31(36(6,7)8)41-32(45)25(21(4)10-2)18-28(43)27-19-37-16-17-38-27;1-7-10-25(29(43)33(46)38-22-13-14-22)39-32(45)28-23-12-9-11-21(23)19-41(28)34(47)30(35(4,5)6)40-31(44)24(20(3)8-2)17-27(42)26-18-36-15-16-37-26/h10-12,15-16,19-20,22,24-25,27-30,33,35H,8-9,13-14,17-18,21,23H2,1-7H3,(H,43,51)(H,44,50)(H,45,49);9-10,12-13,16-17,22,24-25,27,29,31,36H,7-8,11,14-15,18-21,23H2,1-6H3,(H,42,48);16-17,19,21-27,30,32H,10-15,18,20H2,1-9H3,(H,40,48)(H,41,47)(H,42,46);16-17,19,21-26,29,31H,9-15,18,20H2,1-8H3,(H,39,47)(H,40,46)(H,41,45);15-16,18,20-25,28,30H,7-14,17,19H2,1-6H3,(H,38,46)(H,39,45)(H,40,44)/t24?,25-,27-,28-,29?,30-,33-,35+;24-,27+,29-,31-,36+;22-,23-,24-,25-,26-,27-,30-,32+;21-,22-,23-,24-,25-,26-,29-,31+;20?,21-,23-,24-,25-,28-,30+/m00000/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)-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?

(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 has a molecular weight of 3394.41 g/mol, XLogP of 20.64, 80 rotatable bonds, 13 hydrogen bond donors, and 40 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)-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 is sourced from PubChem (CID 160840026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).