(2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate

C213H294F2N24O50 — CID 159193789

About (2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate

(2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate (PubChem CID 159193789) has the molecular formula C213H294F2N24O50 and a molecular weight of 4028.81 g/mol. Its IUPAC name is (2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: (2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 159193789
• Molecular Formula: C213H294F2N24O50
• Molecular Weight: 4028.81 g/mol
• Exact Mass: 4026.12
• IUPAC Name: (2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate
• SMILES: CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](CC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)C[C@@H](C)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)C(=O)C(C)C)C(C)C)C(=O)C(=O)NCC(C)=O.CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](O)C(C)C)C(C)C)C(=O)C(=O)NCC(C)=O.CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](O)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](O)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C44H53N5O10.C35H51NO6.C34H49N5O9.C34H47N5O9.C33H46F2N4O8.C33H48N4O8/c1-4-13-33(38(51)41(54)46-34(43(56)57)22-28-14-7-5-8-15-28)45-39(52)35-24-32(59-44(58)48-21-20-30-18-11-12-19-31(30)25-48)26-49(35)42(55)37(27(2)3)47-40(53)36(50)23-29-16-9-6-10-17-29;1-8-13-25(33(40)30(38)18-23(4)24-14-10-9-11-15-24)19-29(37)32-27-17-12-16-26(27)21-36(32)34(41)28(35(5,6)7)20-31(39)42-22(2)3;2*1-7-10-25(29(42)31(44)35-16-21(6)40)36-30(43)26-15-24(48-34(47)38-14-13-22-11-8-9-12-23(22)17-38)18-39(26)33(46)27(19(2)3)37-32(45)28(41)20(4)5;1-6-10-22(27(41)30(44)37-23(32(46)47)15-19-11-8-7-9-12-19)36-28(42)25-20-13-14-33(34,35)21(20)16-39(25)31(45)24(17(2)3)38-29(43)26(40)18(4)5;1-6-11-23(28(39)31(42)35-24(33(44)45)16-20-12-8-7-9-13-20)34-29(40)26-22-15-10-14-21(22)17-37(26)32(43)25(18(2)3)36-30(41)27(38)19(4)5/h5-12,14-19,27,32-37,50H,4,13,20-26H2,1-3H3,(H,45,52)(H,46,54)(H,47,53)(H,56,57);9-11,14-15,22-23,25-28,32H,8,12-13,16-21H2,1-7H3;8-9,11-12,19-20,24-28,41H,7,10,13-18H2,1-6H3,(H,35,44)(H,36,43)(H,37,45);8-9,11-12,19-20,24-27H,7,10,13-18H2,1-6H3,(H,35,44)(H,36,43)(H,37,45);7-9,11-12,17-18,20-26,40H,6,10,13-16H2,1-5H3,(H,36,42)(H,37,44)(H,38,43)(H,46,47);7-9,12-13,18-19,21-27,38H,6,10-11,14-17H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)(H,44,45)/t32-,33?,34+,35+,36+,37+;23-,25?,26+,27+,28-,32+;24-,25?,26+,27+,28+;24-,25?,26+,27+;20-,21-,22?,23-,24-,25-,26-;21-,22-,23?,24-,25-,26-,27-/m111100/s1
• InChIKey: KOKJNPVYAVGCBA-IFNWVWFCSA-N
• XLogP: 13.95
• TPSA: 1053.87 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 47
• Rotatable Bonds: 89
• Heavy Atoms: 289
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4028.81
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of (2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate (CID 159193789) is (2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for (2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for (2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate is CCCC(CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](CC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)C[C@@H](C)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)C(=O)C(C)C)C(C)C)C(=O)C(=O)NCC(C)=O.CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](O)C(C)C)C(C)C)C(=O)C(=O)NCC(C)=O.CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](O)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](O)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is KOKJNPVYAVGCBA-IFNWVWFCSA-N. The full InChI is InChI=1S/C44H53N5O10.C35H51NO6.C34H49N5O9.C34H47N5O9.C33H46F2N4O8.C33H48N4O8/c1-4-13-33(38(51)41(54)46-34(43(56)57)22-28-14-7-5-8-15-28)45-39(52)35-24-32(59-44(58)48-21-20-30-18-11-12-19-31(30)25-48)26-49(35)42(55)37(27(2)3)47-40(53)36(50)23-29-16-9-6-10-17-29;1-8-13-25(33(40)30(38)18-23(4)24-14-10-9-11-15-24)19-29(37)32-27-17-12-16-26(27)21-36(32)34(41)28(35(5,6)7)20-31(39)42-22(2)3;2*1-7-10-25(29(42)31(44)35-16-21(6)40)36-30(43)26-15-24(48-34(47)38-14-13-22-11-8-9-12-23(22)17-38)18-39(26)33(46)27(19(2)3)37-32(45)28(41)20(4)5;1-6-10-22(27(41)30(44)37-23(32(46)47)15-19-11-8-7-9-12-19)36-28(42)25-20-13-14-33(34,35)21(20)16-39(25)31(45)24(17(2)3)38-29(43)26(40)18(4)5;1-6-11-23(28(39)31(42)35-24(33(44)45)16-20-12-8-7-9-13-20)34-29(40)26-22-15-10-14-21(22)17-37(26)32(43)25(18(2)3)36-30(41)27(38)19(4)5/h5-12,14-19,27,32-37,50H,4,13,20-26H2,1-3H3,(H,45,52)(H,46,54)(H,47,53)(H,56,57);9-11,14-15,22-23,25-28,32H,8,12-13,16-21H2,1-7H3;8-9,11-12,19-20,24-28,41H,7,10,13-18H2,1-6H3,(H,35,44)(H,36,43)(H,37,45);8-9,11-12,19-20,24-27H,7,10,13-18H2,1-6H3,(H,35,44)(H,36,43)(H,37,45);7-9,11-12,17-18,20-26,40H,6,10,13-16H2,1-5H3,(H,36,42)(H,37,44)(H,38,43)(H,46,47);7-9,12-13,18-19,21-27,38H,6,10-11,14-17H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)(H,44,45)/t32-,33?,34+,35+,36+,37+;23-,25?,26+,27+,28-,32+;24-,25?,26+,27+,28+;24-,25?,26+,27+;20-,21-,22?,23-,24-,25-,26-;21-,22-,23?,24-,25-,26-,27-/m111100/s1.

What are the key properties of (2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate?

(2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 4028.81 g/mol, XLogP of 13.95, 89 rotatable bonds, 22 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[[(3S,3aS,6aR)-6,6-difluoro-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-[[1,2-dioxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;propan-2-yl (3S)-3-[(3S,3aS,6aR)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 159193789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).