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

C222H238N14O44S13 — CID 158882141

IUPACmethyl (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
SMILESCCC(=O)CCC(C)(C)SSCCC(C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CCC(=O)CCC(C)SSCCC(C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CCC(=O)CCCSSCCC(C(=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.CCC(=O)CCCSSCCC(C(=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
InChIInChI=1S/C56H60N4O10S3.C56H61N3O13S4.C55H58N4O10S3.C55H59N3O11S3/c1-7-43(61)18-20-56(3,4)72-71-21-19-52(73(65,66)68-6)53(62)58-40-24-35(32-69-49-30-46-45(22-34(49)2)55(64)60-42(31-57-46)27-39-13-9-11-15-48(39)60)23-36(25-40)33-70-51-28-37-16-17-41-26-38-12-8-10-14-47(38)59(41)54(63)44(37)29-50(51)67-5;1-6-43(60)14-11-20-73-74-21-19-52(75(64,65)69-4)54(61)57-41-24-35(23-36(25-41)33-72-51-28-37-17-18-42-26-38-12-7-9-15-46(38)58(42)55(62)45(37)31-50(51)68-3)32-71-49-29-40-30-53(76(66,67)70-5)48-27-39-13-8-10-16-47(39)59(48)56(63)44(40)22-34(49)2;1-6-43(60)18-15-34(3)71-70-20-19-52(72(64,65)67-5)53(61)57-40-23-35(31-68-49-29-46-45(21-33(49)2)55(63)59-42(30-56-46)26-39-12-8-10-14-48(39)59)22-36(24-40)32-69-51-27-37-16-17-41-25-38-11-7-9-13-47(38)58(41)54(62)44(37)28-50(51)66-4;1-5-42(59)13-10-19-70-71-20-18-52(72(64,65)67-4)53(61)56-40-23-34(31-68-49-29-39-27-48(60)47-26-38-12-7-9-15-46(38)58(47)55(63)43(39)21-33(49)2)22-35(24-40)32-69-51-28-36-16-17-41-25-37-11-6-8-14-45(37)57(41)54(62)44(36)30-50(51)66-3/h8-15,22-25,28-31,41-42,52H,7,16-21,26-27,32-33H2,1-6H3,(H,58,62);7-10,12-13,15-16,22-25,28-29,31,42,48,52-53H,6,11,14,17-21,26-27,30,32-33H2,1-5H3,(H,57,61);7-14,21-24,27-30,34,41-42,52H,6,15-20,25-26,31-32H2,1-5H3,(H,57,61);6-9,11-12,14-15,21-24,28-30,41,47-48,52,60H,5,10,13,16-20,25-27,31-32H2,1-4H3,(H,56,61)/t41-,42+,52?;42-,48+,52?,53?;34?,41-,42+,52?;41-,47+,48?,52?/m1111/s1
InChIKeyJDDROYFWFJPKNT-KDSJQSTDSA-N
MW4223.27 g/mol
LogP38.68
Rot. Bonds82

About 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

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 (PubChem CID 158882141) has the molecular formula C222H238N14O44S13 and a molecular weight of 4223.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID158882141
Molecular FormulaC222H238N14O44S13
Molecular Weight4223.27 g/mol
Exact Mass4219.32
IUPAC Namemethyl (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
SMILESCCC(=O)CCC(C)(C)SSCCC(C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CCC(=O)CCC(C)SSCCC(C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CCC(=O)CCCSSCCC(C(=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.CCC(=O)CCCSSCCC(C(=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
InChIInChI=1S/C56H60N4O10S3.C56H61N3O13S4.C55H58N4O10S3.C55H59N3O11S3/c1-7-43(61)18-20-56(3,4)72-71-21-19-52(73(65,66)68-6)53(62)58-40-24-35(32-69-49-30-46-45(22-34(49)2)55(64)60-42(31-57-46)27-39-13-9-11-15-48(39)60)23-36(25-40)33-70-51-28-37-16-17-41-26-38-12-8-10-14-47(38)59(41)54(63)44(37)29-50(51)67-5;1-6-43(60)14-11-20-73-74-21-19-52(75(64,65)69-4)54(61)57-41-24-35(23-36(25-41)33-72-51-28-37-17-18-42-26-38-12-7-9-15-46(38)58(42)55(62)45(37)31-50(51)68-3)32-71-49-29-40-30-53(76(66,67)70-5)48-27-39-13-8-10-16-47(39)59(48)56(63)44(40)22-34(49)2;1-6-43(60)18-15-34(3)71-70-20-19-52(72(64,65)67-5)53(61)57-40-23-35(31-68-49-29-46-45(21-33(49)2)55(63)59-42(30-56-46)26-39-12-8-10-14-48(39)59)22-36(24-40)32-69-51-27-37-16-17-41-25-38-11-7-9-13-47(38)58(41)54(62)44(37)28-50(51)66-4;1-5-42(59)13-10-19-70-71-20-18-52(72(64,65)67-4)53(61)56-40-23-34(31-68-49-29-39-27-48(60)47-26-38-12-7-9-15-46(38)58(47)55(63)43(39)21-33(49)2)22-35(24-40)32-69-51-28-36-16-17-41-25-37-11-6-8-14-45(37)57(41)54(62)44(36)30-50(51)66-3/h8-15,22-25,28-31,41-42,52H,7,16-21,26-27,32-33H2,1-6H3,(H,58,62);7-10,12-13,15-16,22-25,28-29,31,42,48,52-53H,6,11,14,17-21,26-27,30,32-33H2,1-5H3,(H,57,61);7-14,21-24,27-30,34,41-42,52H,6,15-20,25-26,31-32H2,1-5H3,(H,57,61);6-9,11-12,14-15,21-24,28-30,41,47-48,52,60H,5,10,13,16-20,25-27,31-32H2,1-4H3,(H,56,61)/t41-,42+,52?;42-,48+,52?,53?;34?,41-,42+,52?;41-,47+,48?,52?/m1111/s1
InChIKeyJDDROYFWFJPKNT-KDSJQSTDSA-N
XLogP38.68
TPSA719.72 Ų
H-Bond Donors5
H-Bond Acceptors54
Rotatable Bonds82
Heavy Atoms293
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004223.27
LogP ≤ 538.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1054

Analyze 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 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
(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 (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
[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanoylamino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;N-[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]phenyl]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanamide;N-[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]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)butanamide;N-[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]phenyl]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanamide
CID 158122602
N-[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]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;N-[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]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[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]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate
CID 160712526
(2S,5S)-N-[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]phenyl]-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanamide;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)-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 158776181
(2R,5S)-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]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;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)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium)
CID 158208987
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
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 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
(2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanamide;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanamide;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;bis(yttrium)
CID 161173104
(2S,5S)-N-[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]phenyl]-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanamide;(2S,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanamide;(2S,5S)-N-[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]phenyl]-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanamide;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)-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;bis(yttrium)
CID 158850318

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)CCC(C)(C)SSCCC(C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CCC(=O)CCC(C)SSCCC(C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CCC(=O)CCCSSCCC(C(=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.CCC(=O)CCCSSCCC(C(=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.
What is the InChIKey of 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?
The InChIKey is JDDROYFWFJPKNT-KDSJQSTDSA-N. The full InChI is InChI=1S/C56H60N4O10S3.C56H61N3O13S4.C55H58N4O10S3.C55H59N3O11S3/c1-7-43(61)18-20-56(3,4)72-71-21-19-52(73(65,66)68-6)53(62)58-40-24-35(32-69-49-30-46-45(22-34(49)2)55(64)60-42(31-57-46)27-39-13-9-11-15-48(39)60)23-36(25-40)33-70-51-28-37-16-17-41-26-38-12-8-10-14-47(38)59(41)54(63)44(37)29-50(51)67-5;1-6-43(60)14-11-20-73-74-21-19-52(75(64,65)69-4)54(61)57-41-24-35(23-36(25-41)33-72-51-28-37-17-18-42-26-38-12-7-9-15-46(38)58(42)55(62)45(37)31-50(51)68-3)32-71-49-29-40-30-53(76(66,67)70-5)48-27-39-13-8-10-16-47(39)59(48)56(63)44(40)22-34(49)2;1-6-43(60)18-15-34(3)71-70-20-19-52(72(64,65)67-5)53(61)57-40-23-35(31-68-49-29-46-45(21-33(49)2)55(63)59-42(30-56-46)26-39-12-8-10-14-48(39)59)22-36(24-40)32-69-51-27-37-16-17-41-25-38-11-7-9-13-47(38)58(41)54(62)44(37)28-50(51)66-4;1-5-42(59)13-10-19-70-71-20-18-52(72(64,65)67-4)53(61)56-40-23-34(31-68-49-29-39-27-48(60)47-26-38-12-7-9-15-46(38)58(47)55(63)43(39)21-33(49)2)22-35(24-40)32-69-51-28-36-16-17-41-25-37-11-6-8-14-45(37)57(41)54(62)44(36)30-50(51)66-3/h8-15,22-25,28-31,41-42,52H,7,16-21,26-27,32-33H2,1-6H3,(H,58,62);7-10,12-13,15-16,22-25,28-29,31,42,48,52-53H,6,11,14,17-21,26-27,30,32-33H2,1-5H3,(H,57,61);7-14,21-24,27-30,34,41-42,52H,6,15-20,25-26,31-32H2,1-5H3,(H,57,61);6-9,11-12,14-15,21-24,28-30,41,47-48,52,60H,5,10,13,16-20,25-27,31-32H2,1-4H3,(H,56,61)/t41-,42+,52?;42-,48+,52?,53?;34?,41-,42+,52?;41-,47+,48?,52?/m1111/s1.
What are the key properties of 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?
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 has a molecular weight of 4223.27 g/mol, XLogP of 38.68, 82 rotatable bonds, 5 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158882141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).