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

C227H287F8N29O39 — CID 159775811

About 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

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 (PubChem CID 159775811) has the molecular formula C227H287F8N29O39 and a molecular weight of 4197.94 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159775811
• Molecular Formula: C227H287F8N29O39
• Molecular Weight: 4197.94 g/mol
• Exact Mass: 4195.12
• IUPAC Name: 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
• SMILES: CCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)C(CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(=O)NCC.CCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)C(CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(=O)N[C@@H](C)c1ccc2ccccc2c1.CCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(=O)N[C@@H](C)c1ccc2ccccc2c1.CCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)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)c1cc(C)on1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/2C51H60F2N6O8.C47H58F2N6O8.C41H54F2N6O8.C37H55N5O7/c2*1-7-12-37(46(62)51(52,53)49(65)56-32(6)35-18-17-33-13-8-10-15-36(33)23-35)24-44(61)42-25-39(67-50(66)58-22-19-34-14-9-11-16-38(34)28-58)29-59(42)48(64)45(31(4)5)57-47(63)40(30(2)3)26-43(60)41-27-54-20-21-55-41;1-7-13-33(42(58)47(48,49)45(61)52-30(6)31-14-9-8-10-15-31)22-40(57)38-23-35(63-46(62)54-21-18-32-16-11-12-17-34(32)26-54)27-55(38)44(60)41(29(4)5)53-43(59)36(28(2)3)24-39(56)37-25-50-19-20-51-37;1-7-11-27(36(52)41(42,43)39(55)45-8-2)18-34(51)32-19-29(57-40(56)48-17-14-26-12-9-10-13-28(26)22-48)23-49(32)38(54)35(25(5)6)47-37(53)30(24(3)4)20-33(50)31-21-44-15-16-46-31;1-6-11-27(32(44)35(47)38-24-16-17-24)39-34(46)31-25-15-10-14-23(25)20-42(31)36(48)26(37(3,4)5)19-29(43)30(22-12-8-7-9-13-22)40-33(45)28-18-21(2)49-41-28/h2*8-11,13-18,20-21,23,27,30-32,37,39-40,42,45H,7,12,19,22,24-26,28-29H2,1-6H3,(H,56,65)(H,57,63);8-12,14-17,19-20,25,28-30,33,35-36,38,41H,7,13,18,21-24,26-27H2,1-6H3,(H,52,61)(H,53,59);9-10,12-13,15-16,21,24-25,27,29-30,32,35H,7-8,11,14,17-20,22-23H2,1-6H3,(H,45,55)(H,47,53);18,22-27,30-31H,6-17,19-20H2,1-5H3,(H,38,47)(H,39,46)(H,40,45)/t32-,37+,39+,40?,42-,45-;32-,37+,39+,40-,42-,45-;30-,33+,35+,36-,38-,41-;27-,29-,30?,32+,35+;23-,25-,26+,27-,30-,31-/m00010/s1
• InChIKey: NGSKZMGRZFOZCS-PDUJNRLQSA-N
• XLogP: 28.94
• TPSA: 907.94 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 48
• Rotatable Bonds: 89
• Heavy Atoms: 303
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4197.94
LogP ≤ 5	28.94
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)C(CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(=O)NCC.CCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)C(CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(=O)N[C@@H](C)c1ccc2ccccc2c1.CCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(=O)N[C@@H](C)c1ccc2ccccc2c1.CCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)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)c1cc(C)on1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of 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?

The InChIKey is NGSKZMGRZFOZCS-PDUJNRLQSA-N. The full InChI is InChI=1S/2C51H60F2N6O8.C47H58F2N6O8.C41H54F2N6O8.C37H55N5O7/c2*1-7-12-37(46(62)51(52,53)49(65)56-32(6)35-18-17-33-13-8-10-15-36(33)23-35)24-44(61)42-25-39(67-50(66)58-22-19-34-14-9-11-16-38(34)28-58)29-59(42)48(64)45(31(4)5)57-47(63)40(30(2)3)26-43(60)41-27-54-20-21-55-41;1-7-13-33(42(58)47(48,49)45(61)52-30(6)31-14-9-8-10-15-31)22-40(57)38-23-35(63-46(62)54-21-18-32-16-11-12-17-34(32)26-54)27-55(38)44(60)41(29(4)5)53-43(59)36(28(2)3)24-39(56)37-25-50-19-20-51-37;1-7-11-27(36(52)41(42,43)39(55)45-8-2)18-34(51)32-19-29(57-40(56)48-17-14-26-12-9-10-13-28(26)22-48)23-49(32)38(54)35(25(5)6)47-37(53)30(24(3)4)20-33(50)31-21-44-15-16-46-31;1-6-11-27(32(44)35(47)38-24-16-17-24)39-34(46)31-25-15-10-14-23(25)20-42(31)36(48)26(37(3,4)5)19-29(43)30(22-12-8-7-9-13-22)40-33(45)28-18-21(2)49-41-28/h2*8-11,13-18,20-21,23,27,30-32,37,39-40,42,45H,7,12,19,22,24-26,28-29H2,1-6H3,(H,56,65)(H,57,63);8-12,14-17,19-20,25,28-30,33,35-36,38,41H,7,13,18,21-24,26-27H2,1-6H3,(H,52,61)(H,53,59);9-10,12-13,15-16,21,24-25,27,29-30,32,35H,7-8,11,14,17-20,22-23H2,1-6H3,(H,45,55)(H,47,53);18,22-27,30-31H,6-17,19-20H2,1-5H3,(H,38,47)(H,39,46)(H,40,45)/t32-,37+,39+,40?,42-,45-;32-,37+,39+,40-,42-,45-;30-,33+,35+,36-,38-,41-;27-,29-,30?,32+,35+;23-,25-,26+,27-,30-,31-/m00010/s1.

What are the key properties of 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?

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 has a molecular weight of 4197.94 g/mol, XLogP of 28.94, 89 rotatable bonds, 11 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159775811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).