N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate

C230H260N16O42S12 — CID 158805599

IUPACN-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
SMILESCNC(=O)C(CCSSC(C)(C)CCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CNC(=O)C(CCSSC(C)(C)CCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CNC(=O)CCC(C)SSC(C)(C)CCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CNC(=O)CCC(C)SSC(C)(C)CCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1
InChIInChI=1S/C58H66N4O13S4.C58H66N4O10S3.C57H64N4O11S3.C57H64N4O8S2/c1-35-23-44-41(31-53(79(69,70)73-7)48-28-40-14-9-11-16-47(40)62(48)57(44)66)30-49(35)74-33-36-24-37(26-42(25-36)60-54(63)17-12-21-58(2,3)77-76-22-20-52(55(64)59-4)78(67,68)72-6)34-75-51-29-38-18-19-43-27-39-13-8-10-15-46(39)61(43)56(65)45(38)32-50(51)71-5;1-35-23-45-42(31-53(75(67,68)70-7)49-28-41-14-9-11-16-48(41)62(49)57(45)66)30-50(35)71-33-37-24-38(26-43(25-37)60-55(64)17-12-22-58(3,4)74-73-36(2)18-21-54(63)59-5)34-72-52-29-39-19-20-44-27-40-13-8-10-15-47(40)61(44)56(65)46(39)32-51(52)69-6;1-34-22-43-40(28-48(62)47-27-39-13-8-10-15-46(39)61(47)56(43)66)30-49(34)71-32-35-23-36(25-41(24-35)59-53(63)16-11-20-57(2,3)74-73-21-19-52(54(64)58-4)75(67,68)70-6)33-72-51-29-37-17-18-42-26-38-12-7-9-14-45(38)60(42)55(65)44(37)31-50(51)69-5;1-34-22-44-41(28-49(62)48-27-40-13-8-10-15-47(40)61(48)56(44)66)30-50(34)68-32-36-23-37(25-42(24-36)59-54(64)16-11-21-57(3,4)71-70-35(2)17-20-53(63)58-5)33-69-52-29-38-18-19-43-26-39-12-7-9-14-46(39)60(43)55(65)45(38)31-51(52)67-6/h8-11,13-16,23-26,29-30,32,43,48,52-53H,12,17-22,27-28,31,33-34H2,1-7H3,(H,59,64)(H,60,63);8-11,13-16,23-26,29-30,32,36,44,49,53H,12,17-22,27-28,31,33-34H2,1-7H3,(H,59,63)(H,60,64);7-10,12-15,22-25,29-31,42,47-48,52,62H,11,16-21,26-28,32-33H2,1-6H3,(H,58,64)(H,59,63);7-10,12-15,22-25,29-31,35,43,48-49,62H,11,16-21,26-28,32-33H2,1-6H3,(H,58,63)(H,59,64)/t43-,48+,52?,53?;36?,44-,49+,53?;42-,47+,48?,52?;35?,43-,48+,49?/m1111/s1
InChIKeyIUAQLSHTDWBADW-NISDCWAOSA-N
MW4305.48 g/mol
LogP38.51
Rot. Bonds80

About N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate

N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate (PubChem CID 158805599) has the molecular formula C230H260N16O42S12 and a molecular weight of 4305.48 g/mol. Its IUPAC name is N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate.

Molecular Properties

Compound NameN-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
PubChem CID158805599
Molecular FormulaC230H260N16O42S12
Molecular Weight4305.48 g/mol
Exact Mass4301.53
IUPAC NameN-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
SMILESCNC(=O)C(CCSSC(C)(C)CCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CNC(=O)C(CCSSC(C)(C)CCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CNC(=O)CCC(C)SSC(C)(C)CCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CNC(=O)CCC(C)SSC(C)(C)CCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1
InChIInChI=1S/C58H66N4O13S4.C58H66N4O10S3.C57H64N4O11S3.C57H64N4O8S2/c1-35-23-44-41(31-53(79(69,70)73-7)48-28-40-14-9-11-16-47(40)62(48)57(44)66)30-49(35)74-33-36-24-37(26-42(25-36)60-54(63)17-12-21-58(2,3)77-76-22-20-52(55(64)59-4)78(67,68)72-6)34-75-51-29-38-18-19-43-27-39-13-8-10-15-46(39)61(43)56(65)45(38)32-50(51)71-5;1-35-23-45-42(31-53(75(67,68)70-7)49-28-41-14-9-11-16-48(41)62(49)57(45)66)30-50(35)71-33-37-24-38(26-43(25-37)60-55(64)17-12-22-58(3,4)74-73-36(2)18-21-54(63)59-5)34-72-52-29-39-19-20-44-27-40-13-8-10-15-47(40)61(44)56(65)46(39)32-51(52)69-6;1-34-22-43-40(28-48(62)47-27-39-13-8-10-15-46(39)61(47)56(43)66)30-49(34)71-32-35-23-36(25-41(24-35)59-53(63)16-11-20-57(2,3)74-73-21-19-52(54(64)58-4)75(67,68)70-6)33-72-51-29-37-17-18-42-26-38-12-7-9-14-45(38)60(42)55(65)44(37)31-50(51)69-5;1-34-22-44-41(28-49(62)48-27-40-13-8-10-15-47(40)61(48)56(44)66)30-50(34)68-32-36-23-37(25-42(24-36)59-54(64)16-11-21-57(3,4)71-70-35(2)17-20-53(63)58-5)33-69-52-29-38-18-19-43-26-39-12-7-9-14-46(39)60(43)55(65)45(38)31-51(52)67-6/h8-11,13-16,23-26,29-30,32,43,48,52-53H,12,17-22,27-28,31,33-34H2,1-7H3,(H,59,64)(H,60,63);8-11,13-16,23-26,29-30,32,36,44,49,53H,12,17-22,27-28,31,33-34H2,1-7H3,(H,59,63)(H,60,64);7-10,12-15,22-25,29-31,42,47-48,52,62H,11,16-21,26-28,32-33H2,1-6H3,(H,58,64)(H,59,63);7-10,12-15,22-25,29-31,35,43,48-49,62H,11,16-21,26-28,32-33H2,1-6H3,(H,58,63)(H,59,64)/t43-,48+,52?,53?;36?,44-,49+,53?;42-,47+,48?,52?;35?,43-,48+,49?/m1111/s1
InChIKeyIUAQLSHTDWBADW-NISDCWAOSA-N
XLogP38.51
TPSA719.98 Ų
H-Bond Donors10
H-Bond Acceptors50
Rotatable Bonds80
Heavy Atoms300
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004305.48
LogP ≤ 538.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1050

Analyze N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate with MolForge

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Related Compounds

N-[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7-methyl-7-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[7-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-7-methyl-4-oxooctanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[8-[[5-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate;methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
CID 159267003
methyl 4-[[5-[[2-[[2-[[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
CID 159146485
1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate
CID 159757066
1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate
CID 159602541
methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[2-methoxysulfonyl-4-(4-oxohexyldisulfanyl)butanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-1-oxo-4-(4-oxohexyldisulfanyl)butane-2-sulfonate;methyl 1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate;methyl 1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxo-4-(5-oxoheptan-2-yldisulfanyl)butane-2-sulfonate
CID 158882141
4-[[4-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-4-oxobutan-2-yl]disulfanyl]-N-methylpentanamide
CID 159592109
(2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
CID 161118945
methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
CID 157269401
methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2S,5S)-5-[[4-[(3-methoxysulfonyl-4-oxohexyl)disulfanyl]-4-methylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(2S,5S)-6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(2S,5S)-6-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate
CID 158844674
methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate
CID 159172857
methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate
CID 158837646
methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate
CID 158061236

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate?
The IUPAC name of N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate (CID 158805599) is N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate.
What is the SMILES notation for N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate?
The canonical SMILES for N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate is CNC(=O)C(CCSSC(C)(C)CCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CNC(=O)C(CCSSC(C)(C)CCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CNC(=O)CCC(C)SSC(C)(C)CCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CNC(=O)CCC(C)SSC(C)(C)CCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.
What is the InChIKey of N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate?
The InChIKey is IUAQLSHTDWBADW-NISDCWAOSA-N. The full InChI is InChI=1S/C58H66N4O13S4.C58H66N4O10S3.C57H64N4O11S3.C57H64N4O8S2/c1-35-23-44-41(31-53(79(69,70)73-7)48-28-40-14-9-11-16-47(40)62(48)57(44)66)30-49(35)74-33-36-24-37(26-42(25-36)60-54(63)17-12-21-58(2,3)77-76-22-20-52(55(64)59-4)78(67,68)72-6)34-75-51-29-38-18-19-43-27-39-13-8-10-15-46(39)61(43)56(65)45(38)32-50(51)71-5;1-35-23-45-42(31-53(75(67,68)70-7)49-28-41-14-9-11-16-48(41)62(49)57(45)66)30-50(35)71-33-37-24-38(26-43(25-37)60-55(64)17-12-22-58(3,4)74-73-36(2)18-21-54(63)59-5)34-72-52-29-39-19-20-44-27-40-13-8-10-15-47(40)61(44)56(65)46(39)32-51(52)69-6;1-34-22-43-40(28-48(62)47-27-39-13-8-10-15-46(39)61(47)56(43)66)30-49(34)71-32-35-23-36(25-41(24-35)59-53(63)16-11-20-57(2,3)74-73-21-19-52(54(64)58-4)75(67,68)70-6)33-72-51-29-37-17-18-42-26-38-12-7-9-14-45(38)60(42)55(65)44(37)31-50(51)69-5;1-34-22-44-41(28-49(62)48-27-40-13-8-10-15-47(40)61(48)56(44)66)30-50(34)68-32-36-23-37(25-42(24-36)59-54(64)16-11-21-57(3,4)71-70-35(2)17-20-53(63)58-5)33-69-52-29-38-18-19-43-26-39-12-7-9-14-46(39)60(43)55(65)45(38)31-51(52)67-6/h8-11,13-16,23-26,29-30,32,43,48,52-53H,12,17-22,27-28,31,33-34H2,1-7H3,(H,59,64)(H,60,63);8-11,13-16,23-26,29-30,32,36,44,49,53H,12,17-22,27-28,31,33-34H2,1-7H3,(H,59,63)(H,60,64);7-10,12-15,22-25,29-31,42,47-48,52,62H,11,16-21,26-28,32-33H2,1-6H3,(H,58,64)(H,59,63);7-10,12-15,22-25,29-31,35,43,48-49,62H,11,16-21,26-28,32-33H2,1-6H3,(H,58,63)(H,59,64)/t43-,48+,52?,53?;36?,44-,49+,53?;42-,47+,48?,52?;35?,43-,48+,49?/m1111/s1.
What are the key properties of N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate?
N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate has a molecular weight of 4305.48 g/mol, XLogP of 38.51, 80 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-[[3-methoxysulfonyl-4-(methylamino)-4-oxobutyl]disulfanyl]-5-methylhexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[5-methyl-5-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]hexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 4-[[6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-6-oxohexan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate is sourced from PubChem (CID 158805599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).