methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C213H241Cl8N39O46S8 — CID 158321957

IUPACmethyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)CCCOCCOCCOCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCOCCOCCOCCOCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21
InChIInChI=1S/C56H66Cl2N10O13S2.C54H62Cl2N10O12S2.C52H58Cl2N10O11S2.C51H55Cl2N9O10S2/c1-33-45-47(37-7-11-39(57)12-8-37)61-41(31-43(69)73-5)51-65-63-35(3)67(51)55(45)82-49(33)53(71)59-15-17-75-19-21-77-23-25-79-27-29-81-30-28-80-26-24-78-22-20-76-18-16-60-54(72)50-34(2)46-48(38-9-13-40(58)14-10-38)62-42(32-44(70)74-6)52-66-64-36(4)68(52)56(46)83-50;1-31-43-45(35-7-11-37(55)12-8-35)59-39(29-41(67)71-5)49-63-61-33(3)65(49)53(43)79-47(31)51(69)57-15-17-73-19-21-75-23-25-77-27-28-78-26-24-76-22-20-74-18-16-58-52(70)48-32(2)44-46(36-9-13-38(56)14-10-36)60-40(30-42(68)72-6)50-64-62-34(4)66(50)54(44)80-48;1-29-41-43(33-7-11-35(53)12-8-33)57-37(27-39(65)69-5)47-61-59-31(3)63(47)51(41)76-45(29)49(67)55-15-17-71-19-21-73-23-25-75-26-24-74-22-20-72-18-16-56-50(68)46-30(2)42-44(34-9-13-36(54)14-10-34)58-38(28-40(66)70-6)48-62-60-32(4)64(48)52(42)77-46;1-28-41-43(32-9-13-34(52)14-10-32)55-36(26-39(64)67-5)47-59-57-30(3)61(47)50(41)73-45(28)38(63)8-7-18-69-20-22-71-24-25-72-23-21-70-19-17-54-49(66)46-29(2)42-44(33-11-15-35(53)16-12-33)56-37(27-40(65)68-6)48-60-58-31(4)62(48)51(42)74-46/h7-14,41-42H,15-32H2,1-6H3,(H,59,71)(H,60,72);7-14,39-40H,15-30H2,1-6H3,(H,57,69)(H,58,70);7-14,37-38H,15-28H2,1-6H3,(H,55,67)(H,56,68);9-16,36-37H,7-8,17-27H2,1-6H3,(H,54,66)/t41-,42-;39-,40-;37-,38-;36-,37-/m0000/s1
InChIKeyGOYOGVNANNMYTF-ZNJSNXLCSA-N
MW4623.66 g/mol
LogP27.93
Rot. Bonds111

About methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 158321957) has the molecular formula C213H241Cl8N39O46S8 and a molecular weight of 4623.66 g/mol. Its IUPAC name is methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
PubChem CID158321957
Molecular FormulaC213H241Cl8N39O46S8
Molecular Weight4623.66 g/mol
Exact Mass4616.30
IUPAC Namemethyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)CCCOCCOCCOCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCOCCOCCOCCOCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21
InChIInChI=1S/C56H66Cl2N10O13S2.C54H62Cl2N10O12S2.C52H58Cl2N10O11S2.C51H55Cl2N9O10S2/c1-33-45-47(37-7-11-39(57)12-8-37)61-41(31-43(69)73-5)51-65-63-35(3)67(51)55(45)82-49(33)53(71)59-15-17-75-19-21-77-23-25-79-27-29-81-30-28-80-26-24-78-22-20-76-18-16-60-54(72)50-34(2)46-48(38-9-13-40(58)14-10-38)62-42(32-44(70)74-6)52-66-64-36(4)68(52)56(46)83-50;1-31-43-45(35-7-11-37(55)12-8-35)59-39(29-41(67)71-5)49-63-61-33(3)65(49)53(43)79-47(31)51(69)57-15-17-73-19-21-75-23-25-77-27-28-78-26-24-76-22-20-74-18-16-58-52(70)48-32(2)44-46(36-9-13-38(56)14-10-36)60-40(30-42(68)72-6)50-64-62-34(4)66(50)54(44)80-48;1-29-41-43(33-7-11-35(53)12-8-33)57-37(27-39(65)69-5)47-61-59-31(3)63(47)51(41)76-45(29)49(67)55-15-17-71-19-21-73-23-25-75-26-24-74-22-20-72-18-16-56-50(68)46-30(2)42-44(34-9-13-36(54)14-10-34)58-38(28-40(66)70-6)48-62-60-32(4)64(48)52(42)77-46;1-28-41-43(32-9-13-34(52)14-10-32)55-36(26-39(64)67-5)47-59-57-30(3)61(47)50(41)73-45(28)38(63)8-7-18-69-20-22-71-24-25-72-23-21-70-19-17-54-49(66)46-29(2)42-44(33-11-15-35(53)16-12-33)56-37(27-40(65)68-6)48-60-58-31(4)62(48)51(42)74-46/h7-14,41-42H,15-32H2,1-6H3,(H,59,71)(H,60,72);7-14,39-40H,15-30H2,1-6H3,(H,57,69)(H,58,70);7-14,37-38H,15-28H2,1-6H3,(H,55,67)(H,56,68);9-16,36-37H,7-8,17-27H2,1-6H3,(H,54,66)/t41-,42-;39-,40-;37-,38-;36-,37-/m0000/s1
InChIKeyGOYOGVNANNMYTF-ZNJSNXLCSA-N
XLogP27.93
TPSA978.79 Ų
H-Bond Donors7
H-Bond Acceptors86
Rotatable Bonds111
Heavy Atoms314
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004623.66
LogP ≤ 527.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1086

Analyze methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate with MolForge

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Related Compounds

methyl 2-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 129177539
methyl 2-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[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]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 129177604
7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CID 77293347
(9R)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CID 121448870
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]-N-[2-[2-[2-[2-[2-[2-[2-[[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]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 129177483
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]-N-[2-[2-[2-[2-[[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]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 129177488
bis(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-[2-[2-[2-[2-[2-[2-[2-[[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]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide);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-[2-[2-[2-[2-[2-[2-[[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]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;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-[2-[2-[2-[2-[2-[[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]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 158522180
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]-N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 175886800
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-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]acetamide;hydrochloride
CID 142535935
tert-butyl 3-[2-[2-[2-[2-[2-[2-[[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]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 168737112
2-[2-[2-[[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]acetyl]amino]ethoxy]ethoxy]acetic acid
CID 177203648
tert-butyl N-[2-[2-[2-[[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]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 150965305

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The IUPAC name of methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 158321957) is methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.
What is the SMILES notation for methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The canonical SMILES for methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)CCCOCCOCCOCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCOCCOCCOCCOCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21.COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21.
What is the InChIKey of methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The InChIKey is GOYOGVNANNMYTF-ZNJSNXLCSA-N. The full InChI is InChI=1S/C56H66Cl2N10O13S2.C54H62Cl2N10O12S2.C52H58Cl2N10O11S2.C51H55Cl2N9O10S2/c1-33-45-47(37-7-11-39(57)12-8-37)61-41(31-43(69)73-5)51-65-63-35(3)67(51)55(45)82-49(33)53(71)59-15-17-75-19-21-77-23-25-79-27-29-81-30-28-80-26-24-78-22-20-76-18-16-60-54(72)50-34(2)46-48(38-9-13-40(58)14-10-38)62-42(32-44(70)74-6)52-66-64-36(4)68(52)56(46)83-50;1-31-43-45(35-7-11-37(55)12-8-35)59-39(29-41(67)71-5)49-63-61-33(3)65(49)53(43)79-47(31)51(69)57-15-17-73-19-21-75-23-25-77-27-28-78-26-24-76-22-20-74-18-16-58-52(70)48-32(2)44-46(36-9-13-38(56)14-10-36)60-40(30-42(68)72-6)50-64-62-34(4)66(50)54(44)80-48;1-29-41-43(33-7-11-35(53)12-8-33)57-37(27-39(65)69-5)47-61-59-31(3)63(47)51(41)76-45(29)49(67)55-15-17-71-19-21-73-23-25-75-26-24-74-22-20-72-18-16-56-50(68)46-30(2)42-44(34-9-13-36(54)14-10-34)58-38(28-40(66)70-6)48-62-60-32(4)64(48)52(42)77-46;1-28-41-43(32-9-13-34(52)14-10-32)55-36(26-39(64)67-5)47-59-57-30(3)61(47)50(41)73-45(28)38(63)8-7-18-69-20-22-71-24-25-72-23-21-70-19-17-54-49(66)46-29(2)42-44(33-11-15-35(53)16-12-33)56-37(27-40(65)68-6)48-60-58-31(4)62(48)51(42)74-46/h7-14,41-42H,15-32H2,1-6H3,(H,59,71)(H,60,72);7-14,39-40H,15-30H2,1-6H3,(H,57,69)(H,58,70);7-14,37-38H,15-28H2,1-6H3,(H,55,67)(H,56,68);9-16,36-37H,7-8,17-27H2,1-6H3,(H,54,66)/t41-,42-;39-,40-;37-,38-;36-,37-/m0000/s1.
What are the key properties of methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 4623.66 g/mol, XLogP of 27.93, 111 rotatable bonds, 7 hydrogen bond donors, and 86 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[2-[2-[2-[2-[[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 158321957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).