N-[7-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-3-oxoheptyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-13-(2-methoxyethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide;5-[[5-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-oxopentanethioyl]amino]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(3H-pyrrol-2-yl)ethyl]acetamide;methane

C175H182Cl6N32O16S8 — CID 172950926

About N-[7-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-3-oxoheptyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-13-(2-methoxyethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide;5-[[5-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-oxopentanethioyl]amino]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(3H-pyrrol-2-yl)ethyl]acetamide;methane

N-[7-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-3-oxoheptyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-13-(2-methoxyethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide;5-[[5-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-oxopentanethioyl]amino]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(3H-pyrrol-2-yl)ethyl]acetamide;methane (PubChem CID 172950926) has the molecular formula C175H182Cl6N32O16S8 and a molecular weight of 3458.84 g/mol. Its IUPAC name is N-[7-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-3-oxoheptyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-13-(2-methoxyethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide;5-[[5-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-oxopentanethioyl]amino]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(3H-pyrrol-2-yl)ethyl]acetamide;methane.

Molecular Properties

• Compound Name: N-[7-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-3-oxoheptyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-13-(2-methoxyethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide;5-[[5-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-oxopentanethioyl]amino]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(3H-pyrrol-2-yl)ethyl]acetamide;methane
• PubChem CID: 172950926
• Molecular Formula: C175H182Cl6N32O16S8
• Molecular Weight: 3458.84 g/mol
• Exact Mass: 3453.03
• IUPAC Name: N-[7-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-3-oxoheptyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-13-(2-methoxyethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide;5-[[5-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-oxopentanethioyl]amino]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(3H-pyrrol-2-yl)ethyl]acetamide;methane
• SMILES: C.C.C=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1ccc(NC(=S)CCC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1C(=O)O.COCCc1nnc2n1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)OC(C)(C)C.Cc1ccc(/C=N/NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)o1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCC(=O)CCCC[C@@H]1SC[C@]3(C)NC(=O)N[C@H]13)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCC1=NC=CC1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C43H34ClN5O5S2.C32H38ClN7O3S2.C25H23ClN6O2S.C25H25ClN6OS.C25H29ClN4O3S.C23H25ClN4O2S.2CH4/c1-21-5-13-31-35(17-21)54-36-20-29(51)11-15-32(36)39(31)30-14-10-27(18-33(30)43(52)53)45-37(55)16-12-28(50)19-34-41-48-47-24(4)49(41)42-38(22(2)23(3)56-42)40(46-34)25-6-8-26(44)9-7-25;1-17-18(2)45-30-26(17)27(20-9-11-21(33)12-10-20)35-23(29-39-38-19(3)40(29)30)15-25(42)34-14-13-22(41)7-5-6-8-24-28-32(4,16-44-24)37-31(43)36-28;1-13-5-10-19(34-13)12-27-30-21(33)11-20-24-31-29-16(4)32(24)25-22(14(2)15(3)35-25)23(28-20)17-6-8-18(26)9-7-17;1-14-15(2)34-25-22(14)23(17-6-8-18(26)9-7-17)29-20(24-31-30-16(3)32(24)25)13-21(33)28-12-10-19-5-4-11-27-19;1-14-15(2)34-24-21(14)22(16-7-9-17(26)10-8-16)27-18(13-20(31)33-25(3,4)5)23-29-28-19(30(23)24)11-12-32-6;1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22;;/h5-11,13-15,17-18,20,34,51H,1,12,16,19H2,2-4H3,(H,45,55)(H,52,53);9-12,23-24,28H,5-8,13-16H2,1-4H3,(H,34,42)(H2,36,37,43);5-10,12,20H,11H2,1-4H3,(H,30,33);4,6-9,11,20H,5,10,12-13H2,1-3H3,(H,28,33);7-10,18H,11-13H2,1-6H3;7-10,17H,11H2,1-6H3;2*1H4/b;;27-12+;;;;;/t34-;23?,24-,28+,32-;2*20-;18-;17-;;/m000000../s1
• InChIKey: HDMCNBNRGVQCFI-MFWZBZFNSA-N
• XLogP: 36.04
• TPSA: 599.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 49
• Rotatable Bonds: 40
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3458.84
LogP ≤ 5	36.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-3-oxoheptyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-13-(2-methoxyethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide;5-[[5-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-oxopentanethioyl]amino]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(3H-pyrrol-2-yl)ethyl]acetamide;methane?

The IUPAC name of N-[7-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-3-oxoheptyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-13-(2-methoxyethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide;5-[[5-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-oxopentanethioyl]amino]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(3H-pyrrol-2-yl)ethyl]acetamide;methane (CID 172950926) is N-[7-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-3-oxoheptyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-13-(2-methoxyethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide;5-[[5-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-oxopentanethioyl]amino]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(3H-pyrrol-2-yl)ethyl]acetamide;methane.

What is the SMILES notation for N-[7-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-3-oxoheptyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-13-(2-methoxyethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide;5-[[5-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-oxopentanethioyl]amino]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(3H-pyrrol-2-yl)ethyl]acetamide;methane?

The canonical SMILES for N-[7-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-3-oxoheptyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-13-(2-methoxyethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide;5-[[5-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-oxopentanethioyl]amino]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(3H-pyrrol-2-yl)ethyl]acetamide;methane is C.C.C=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1ccc(NC(=S)CCC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1C(=O)O.COCCc1nnc2n1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)OC(C)(C)C.Cc1ccc(/C=N/NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)o1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCC(=O)CCCC[C@@H]1SC[C@]3(C)NC(=O)N[C@H]13)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCC1=NC=CC1)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.

What is the InChIKey of N-[7-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-3-oxoheptyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-13-(2-methoxyethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide;5-[[5-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-oxopentanethioyl]amino]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(3H-pyrrol-2-yl)ethyl]acetamide;methane?

The InChIKey is HDMCNBNRGVQCFI-MFWZBZFNSA-N. The full InChI is InChI=1S/C43H34ClN5O5S2.C32H38ClN7O3S2.C25H23ClN6O2S.C25H25ClN6OS.C25H29ClN4O3S.C23H25ClN4O2S.2CH4/c1-21-5-13-31-35(17-21)54-36-20-29(51)11-15-32(36)39(31)30-14-10-27(18-33(30)43(52)53)45-37(55)16-12-28(50)19-34-41-48-47-24(4)49(41)42-38(22(2)23(3)56-42)40(46-34)25-6-8-26(44)9-7-25;1-17-18(2)45-30-26(17)27(20-9-11-21(33)12-10-20)35-23(29-39-38-19(3)40(29)30)15-25(42)34-14-13-22(41)7-5-6-8-24-28-32(4,16-44-24)37-31(43)36-28;1-13-5-10-19(34-13)12-27-30-21(33)11-20-24-31-29-16(4)32(24)25-22(14(2)15(3)35-25)23(28-20)17-6-8-18(26)9-7-17;1-14-15(2)34-25-22(14)23(17-6-8-18(26)9-7-17)29-20(24-31-30-16(3)32(24)25)13-21(33)28-12-10-19-5-4-11-27-19;1-14-15(2)34-24-21(14)22(16-7-9-17(26)10-8-16)27-18(13-20(31)33-25(3,4)5)23-29-28-19(30(23)24)11-12-32-6;1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22;;/h5-11,13-15,17-18,20,34,51H,1,12,16,19H2,2-4H3,(H,45,55)(H,52,53);9-12,23-24,28H,5-8,13-16H2,1-4H3,(H,34,42)(H2,36,37,43);5-10,12,20H,11H2,1-4H3,(H,30,33);4,6-9,11,20H,5,10,12-13H2,1-3H3,(H,28,33);7-10,18H,11-13H2,1-6H3;7-10,17H,11H2,1-6H3;2*1H4/b;;27-12+;;;;;/t34-;23?,24-,28+,32-;2*20-;18-;17-;;/m000000../s1.

What are the key properties of N-[7-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-3-oxoheptyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-13-(2-methoxyethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide;5-[[5-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-oxopentanethioyl]amino]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(3H-pyrrol-2-yl)ethyl]acetamide;methane?

N-[7-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-3-oxoheptyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-13-(2-methoxyethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide;5-[[5-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-oxopentanethioyl]amino]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(3H-pyrrol-2-yl)ethyl]acetamide;methane has a molecular weight of 3458.84 g/mol, XLogP of 36.04, 40 rotatable bonds, 8 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(3aR,6S,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-3-oxoheptyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-13-(2-methoxyethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide;5-[[5-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-4-oxopentanethioyl]amino]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-(3H-pyrrol-2-yl)ethyl]acetamide;methane is sourced from PubChem (CID 172950926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).