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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide

C207H214N18O24S4 — CID 162076950

IUPACN-[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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide
SMILESC.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5CC3C=N4)cc(NC(=O)CCC(C)(C)SC(C)C)c1)CCC1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5CC3C=N4)cc(NC(=O)CCC(C)(C)SC(C)C)c1)N=CC1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)CCC(C)(C)SC(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)CCC(C)(C)SC(C)C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/2C52H54N4O6S.2C51H51N5O6S.CH4/c2*1-31(2)63-52(4,5)18-17-49(57)54-38-21-33(29-61-46-27-43-42(19-32(46)3)51(59)56-40(28-53-43)24-37-12-8-10-14-45(37)56)20-34(22-38)30-62-48-25-35-15-16-39-23-36-11-7-9-13-44(36)55(39)50(58)41(35)26-47(48)60-6;2*1-30(2)63-51(4,5)16-15-48(57)54-36-19-32(28-61-45-24-41-39(17-31(45)3)49(58)55-37(26-52-41)21-34-11-7-9-13-43(34)55)18-33(20-36)29-62-47-25-42-40(23-46(47)60-6)50(59)56-38(27-53-42)22-35-12-8-10-14-44(35)56;/h2*7-14,19-22,25-28,31,39-40H,15-18,23-24,29-30H2,1-6H3,(H,54,57);2*7-14,17-20,23-27,30,37-38H,15-16,21-22,28-29H2,1-6H3,(H,54,57);1H4/t39-,40+;;37-,38-;;/m1.0../s1
InChIKeyZBVFTIYUNBECLT-CNNXCZJNSA-N
MW3466.36 g/mol
LogP42.60
Rot. Bonds52

About 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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide

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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide (PubChem CID 162076950) has the molecular formula C207H214N18O24S4 and a molecular weight of 3466.36 g/mol. Its IUPAC name is 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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide.

Molecular Properties

Compound NameN-[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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide
PubChem CID162076950
Molecular FormulaC207H214N18O24S4
Molecular Weight3466.36 g/mol
Exact Mass3463.50
IUPAC NameN-[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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide
SMILESC.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5CC3C=N4)cc(NC(=O)CCC(C)(C)SC(C)C)c1)CCC1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5CC3C=N4)cc(NC(=O)CCC(C)(C)SC(C)C)c1)N=CC1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)CCC(C)(C)SC(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)CCC(C)(C)SC(C)C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/2C52H54N4O6S.2C51H51N5O6S.CH4/c2*1-31(2)63-52(4,5)18-17-49(57)54-38-21-33(29-61-46-27-43-42(19-32(46)3)51(59)56-40(28-53-43)24-37-12-8-10-14-45(37)56)20-34(22-38)30-62-48-25-35-15-16-39-23-36-11-7-9-13-44(36)55(39)50(58)41(35)26-47(48)60-6;2*1-30(2)63-51(4,5)16-15-48(57)54-36-19-32(28-61-45-24-41-39(17-31(45)3)49(58)55-37(26-52-41)21-34-11-7-9-13-43(34)55)18-33(20-36)29-62-47-25-42-40(23-46(47)60-6)50(59)56-38(27-53-42)22-35-12-8-10-14-44(35)56;/h2*7-14,19-22,25-28,31,39-40H,15-18,23-24,29-30H2,1-6H3,(H,54,57);2*7-14,17-20,23-27,30,37-38H,15-16,21-22,28-29H2,1-6H3,(H,54,57);1H4/t39-,40+;;37-,38-;;/m1.0../s1
InChIKeyZBVFTIYUNBECLT-CNNXCZJNSA-N
XLogP42.60
TPSA463.80 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds52
Heavy Atoms253
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003466.36
LogP ≤ 542.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Analyze 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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide with MolForge

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Launch Full Analysis

Related Compounds

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-methyl-4-propan-2-ylsulfanylpentanamide
CID 157356359
(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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide
CID 160616904
(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-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid;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-methyl-4-(methyldisulfanyl)pentanamide;methane
CID 167690854
(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-propan-2-ylsulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 157356361
N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[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-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium)
CID 162294095
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]-N,4,4-trimethylpentanamide
CID 158025675
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide
CID 147769707
5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenoxy]-N-methylpentanamide
CID 159164338
(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methylpropan-2-yl]disulfanyl]pentanoate
CID 146982737
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]pentanamide
CID 121286906
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]butanoate
CID 157267424
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-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]-6-oxohexanoate
CID 159171692

Frequently Asked Questions

What is the IUPAC name of 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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide?
The IUPAC name of 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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide (CID 162076950) is 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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide.
What is the SMILES notation for 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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide?
The canonical SMILES for 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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide is C.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5CC3C=N4)cc(NC(=O)CCC(C)(C)SC(C)C)c1)CCC1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5CC3C=N4)cc(NC(=O)CCC(C)(C)SC(C)C)c1)N=CC1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)CCC(C)(C)SC(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)CCC(C)(C)SC(C)C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of 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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide?
The InChIKey is ZBVFTIYUNBECLT-CNNXCZJNSA-N. The full InChI is InChI=1S/2C52H54N4O6S.2C51H51N5O6S.CH4/c2*1-31(2)63-52(4,5)18-17-49(57)54-38-21-33(29-61-46-27-43-42(19-32(46)3)51(59)56-40(28-53-43)24-37-12-8-10-14-45(37)56)20-34(22-38)30-62-48-25-35-15-16-39-23-36-11-7-9-13-44(36)55(39)50(58)41(35)26-47(48)60-6;2*1-30(2)63-51(4,5)16-15-48(57)54-36-19-32(28-61-45-24-41-39(17-31(45)3)49(58)55-37(26-52-41)21-34-11-7-9-13-43(34)55)18-33(20-36)29-62-47-25-42-40(23-46(47)60-6)50(59)56-38(27-53-42)22-35-12-8-10-14-44(35)56;/h2*7-14,19-22,25-28,31,39-40H,15-18,23-24,29-30H2,1-6H3,(H,54,57);2*7-14,17-20,23-27,30,37-38H,15-16,21-22,28-29H2,1-6H3,(H,54,57);1H4/t39-,40+;;37-,38-;;/m1.0../s1.
What are the key properties of 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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide?
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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide has a molecular weight of 3466.36 g/mol, XLogP of 42.60, 52 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methyl-4-propan-2-ylsulfanylpentanamide;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-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide is sourced from PubChem (CID 162076950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).