benzyl (3aR,5R,6aR)-5-[methylcarbamothioyl-(3-methyloxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C150H198F12N16O24S — CID 159366301

About benzyl (3aR,5R,6aR)-5-[methylcarbamothioyl-(3-methyloxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

benzyl (3aR,5R,6aR)-5-[methylcarbamothioyl-(3-methyloxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 159366301) has the molecular formula C150H198F12N16O24S and a molecular weight of 2869.36 g/mol. Its IUPAC name is benzyl (3aR,5R,6aR)-5-[methylcarbamothioyl-(3-methyloxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (3aR,5R,6aR)-5-[methylcarbamothioyl-(3-methyloxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
• PubChem CID: 159366301
• Molecular Formula: C150H198F12N16O24S
• Molecular Weight: 2869.36 g/mol
• Exact Mass: 2867.43
• IUPAC Name: benzyl (3aR,5R,6aR)-5-[methylcarbamothioyl-(3-methyloxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
• SMILES: C#CCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.CCCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.CCCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CNC(=S)N(C1CCOCC1C)[C@@H]1C[C@H]2CN(C(=O)OCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCCN3CCCC3)C[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1
• InChI: InChI=1S/C33H40F3N5O4S.C32H44F3N3O5.C29H39F3N2O5.C28H38F3N3O5.C28H37N3O5/c1-21-18-44-11-9-28(21)41(30(46)37-2)26-13-25-17-40(31(43)45-19-22-6-4-3-5-7-22)20-32(25,14-26)29(42)39-10-8-27-23(16-39)12-24(15-38-27)33(34,35)36;1-41-28-20-42-12-7-24(28)14-22-15-27-19-38(30(40)43-13-11-36-8-2-3-9-36)21-31(27,17-22)29(39)37-10-6-23-4-5-26(32(33,34)35)16-25(23)18-37;1-3-9-39-27(36)34-16-24-12-19(11-21-7-10-38-17-25(21)37-2)14-28(24,18-34)26(35)33-8-6-20-4-5-23(29(30,31)32)13-22(20)15-33;1-3-7-39-26(36)34-15-22-10-18(9-19-5-8-38-16-24(19)37-2)12-27(22,17-34)25(35)33-6-4-23-20(14-33)11-21(13-32-23)28(29,30)31;1-4-8-36-27(33)31-16-23-12-20(11-21-6-9-35-17-25(21)34-3)13-28(23,18-31)26(32)30-7-5-24-22(15-30)10-19(2)14-29-24/h3-7,12,15,21,25-26,28H,8-11,13-14,16-20H2,1-2H3,(H,37,46);4-5,16,22,24,27-28H,2-3,6-15,17-21H2,1H3;4-5,13,19,21,24-25H,3,6-12,14-18H2,1-2H3;11,13,18-19,22,24H,3-10,12,14-17H2,1-2H3;1,10,14,20-21,23,25H,5-9,11-13,15-18H2,2-3H3/t21?,25-,26+,28?,32-;22-,24?,27+,28?,31+;19-,21?,24+,25?,28+;18-,19?,22+,24?,27+;20-,21?,23+,25?,28+/m01111/s1
• InChIKey: LJEBHQNZVMPGFX-YWZFFGJGSA-N
• XLogP: 21.25
• TPSA: 389.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2869.36
LogP ≤ 5	21.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,5R,6aR)-5-[methylcarbamothioyl-(3-methyloxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?

The IUPAC name of benzyl (3aR,5R,6aR)-5-[methylcarbamothioyl-(3-methyloxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 159366301) is benzyl (3aR,5R,6aR)-5-[methylcarbamothioyl-(3-methyloxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

What is the SMILES notation for benzyl (3aR,5R,6aR)-5-[methylcarbamothioyl-(3-methyloxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?

The canonical SMILES for benzyl (3aR,5R,6aR)-5-[methylcarbamothioyl-(3-methyloxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is C#CCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.CCCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.CCCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CNC(=S)N(C1CCOCC1C)[C@@H]1C[C@H]2CN(C(=O)OCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCCN3CCCC3)C[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.

What is the InChIKey of benzyl (3aR,5R,6aR)-5-[methylcarbamothioyl-(3-methyloxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?

The InChIKey is LJEBHQNZVMPGFX-YWZFFGJGSA-N. The full InChI is InChI=1S/C33H40F3N5O4S.C32H44F3N3O5.C29H39F3N2O5.C28H38F3N3O5.C28H37N3O5/c1-21-18-44-11-9-28(21)41(30(46)37-2)26-13-25-17-40(31(43)45-19-22-6-4-3-5-7-22)20-32(25,14-26)29(42)39-10-8-27-23(16-39)12-24(15-38-27)33(34,35)36;1-41-28-20-42-12-7-24(28)14-22-15-27-19-38(30(40)43-13-11-36-8-2-3-9-36)21-31(27,17-22)29(39)37-10-6-23-4-5-26(32(33,34)35)16-25(23)18-37;1-3-9-39-27(36)34-16-24-12-19(11-21-7-10-38-17-25(21)37-2)14-28(24,18-34)26(35)33-8-6-20-4-5-23(29(30,31)32)13-22(20)15-33;1-3-7-39-26(36)34-15-22-10-18(9-19-5-8-38-16-24(19)37-2)12-27(22,17-34)25(35)33-6-4-23-20(14-33)11-21(13-32-23)28(29,30)31;1-4-8-36-27(33)31-16-23-12-20(11-21-6-9-35-17-25(21)34-3)13-28(23,18-31)26(32)30-7-5-24-22(15-30)10-19(2)14-29-24/h3-7,12,15,21,25-26,28H,8-11,13-14,16-20H2,1-2H3,(H,37,46);4-5,16,22,24,27-28H,2-3,6-15,17-21H2,1H3;4-5,13,19,21,24-25H,3,6-12,14-18H2,1-2H3;11,13,18-19,22,24H,3-10,12,14-17H2,1-2H3;1,10,14,20-21,23,25H,5-9,11-13,15-18H2,2-3H3/t21?,25-,26+,28?,32-;22-,24?,27+,28?,31+;19-,21?,24+,25?,28+;18-,19?,22+,24?,27+;20-,21?,23+,25?,28+/m01111/s1.

What are the key properties of benzyl (3aR,5R,6aR)-5-[methylcarbamothioyl-(3-methyloxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?

benzyl (3aR,5R,6aR)-5-[methylcarbamothioyl-(3-methyloxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 2869.36 g/mol, XLogP of 21.25, 29 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3aR,5R,6aR)-5-[methylcarbamothioyl-(3-methyloxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 159366301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).