4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide

C244H239Cl6N25O43S6 — CID 165105639

About 4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide

4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide (PubChem CID 165105639) has the molecular formula C244H239Cl6N25O43S6 and a molecular weight of 4614.85 g/mol. Its IUPAC name is 4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide
• PubChem CID: 165105639
• Molecular Formula: C244H239Cl6N25O43S6
• Molecular Weight: 4614.85 g/mol
• Exact Mass: 4608.37
• IUPAC Name: 4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCCCC(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4N=C[C@@H]3C2)cc1.CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCCCCCC(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4N=C[C@@H]3C2)cc1.CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCCCCCCCC(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4N=C[C@@H]3C2)cc1.CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCCOCCC(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4N=C[C@@H]3C2)cc1.CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCc5cccc(CC(=O)N6C[C@@H](CCl)c7c6cc(O)c6ccccc76)c5)cc4N=C[C@@H]3C2)cc1.CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCc5cccc(CC(=O)N6C[C@@H](CCl)c7c6cc(O)c6ccccc76)n5)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C43H39ClN4O7S.C42H38ClN5O7S.C42H45ClN4O7S.C40H41ClN4O7S.C39H39ClN4O8S.C38H37ClN4O7S/c1-45-56(52,53)32-12-10-28(11-13-32)29-14-15-47-31(18-29)23-46-36-20-40(39(54-2)19-35(36)43(47)51)55-25-27-7-5-6-26(16-27)17-41(50)48-24-30(22-44)42-34-9-4-3-8-33(34)38(49)21-37(42)48;1-44-56(52,53)31-12-10-25(11-13-31)26-14-15-47-30(16-26)22-45-35-19-39(38(54-2)18-34(35)42(47)51)55-24-29-7-5-6-28(46-29)17-40(50)48-23-27(21-43)41-33-9-4-3-8-32(33)37(49)20-36(41)48;1-44-55(51,52)31-15-13-27(14-16-31)28-17-18-46-30(20-28)25-45-35-22-39(38(53-2)21-34(35)42(46)50)54-19-9-5-3-4-6-12-40(49)47-26-29(24-43)41-33-11-8-7-10-32(33)37(48)23-36(41)47;1-42-53(49,50)29-13-11-25(12-14-29)26-15-16-44-28(18-26)23-43-33-20-37(36(51-2)19-32(33)40(44)48)52-17-7-3-4-10-38(47)45-24-27(22-41)39-31-9-6-5-8-30(31)35(46)21-34(39)45;1-41-53(48,49)28-9-7-24(8-10-28)25-11-13-43-27(17-25)22-42-32-19-36(35(50-2)18-31(32)39(43)47)52-16-15-51-14-12-37(46)44-23-26(21-40)38-30-6-4-3-5-29(30)34(45)20-33(38)44;1-40-51(47,48)27-11-9-23(10-12-27)24-13-14-42-26(16-24)21-41-31-18-35(34(49-2)17-30(31)38(42)46)50-15-5-8-36(45)43-22-25(20-39)37-29-7-4-3-6-28(29)33(44)19-32(37)43/h3-14,16,19-21,23,30-31,45,49H,15,17-18,22,24-25H2,1-2H3;3-14,18-20,22,27,30,44,49H,15-17,21,23-24H2,1-2H3;7-8,10-11,13-17,21-23,25,29-30,44,48H,3-6,9,12,18-20,24,26H2,1-2H3;5-6,8-9,11-15,19-21,23,27-28,42,46H,3-4,7,10,16-18,22,24H2,1-2H3;3-11,18-20,22,26-27,41,45H,12-17,21,23H2,1-2H3;3-4,6-7,9-13,17-19,21,25-26,40,44H,5,8,14-16,20,22H2,1-2H3/t30-,31+;27-,30+;29-,30+;27-,28+;26-,27+;25-,26+/m111111/s1
• InChIKey: ZBODCTABWGAFPQ-VNZXDKIZSA-N
• XLogP: 39.31
• TPSA: 849.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 50
• Rotatable Bonds: 68
• Heavy Atoms: 324
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4614.85
LogP ≤ 5	39.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of 4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide?

The IUPAC name of 4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide (CID 165105639) is 4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide.

What is the SMILES notation for 4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide?

The canonical SMILES for 4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCCCC(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4N=C[C@@H]3C2)cc1.CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCCCCCC(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4N=C[C@@H]3C2)cc1.CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCCCCCCCC(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4N=C[C@@H]3C2)cc1.CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCCOCCC(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4N=C[C@@H]3C2)cc1.CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCc5cccc(CC(=O)N6C[C@@H](CCl)c7c6cc(O)c6ccccc76)c5)cc4N=C[C@@H]3C2)cc1.CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCc5cccc(CC(=O)N6C[C@@H](CCl)c7c6cc(O)c6ccccc76)n5)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of 4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide?

The InChIKey is ZBODCTABWGAFPQ-VNZXDKIZSA-N. The full InChI is InChI=1S/C43H39ClN4O7S.C42H38ClN5O7S.C42H45ClN4O7S.C40H41ClN4O7S.C39H39ClN4O8S.C38H37ClN4O7S/c1-45-56(52,53)32-12-10-28(11-13-32)29-14-15-47-31(18-29)23-46-36-20-40(39(54-2)19-35(36)43(47)51)55-25-27-7-5-6-26(16-27)17-41(50)48-24-30(22-44)42-34-9-4-3-8-33(34)38(49)21-37(42)48;1-44-56(52,53)31-12-10-25(11-13-31)26-14-15-47-30(16-26)22-45-35-19-39(38(54-2)18-34(35)42(47)51)55-24-29-7-5-6-28(46-29)17-40(50)48-23-27(21-43)41-33-9-4-3-8-32(33)37(49)20-36(41)48;1-44-55(51,52)31-15-13-27(14-16-31)28-17-18-46-30(20-28)25-45-35-22-39(38(53-2)21-34(35)42(46)50)54-19-9-5-3-4-6-12-40(49)47-26-29(24-43)41-33-11-8-7-10-32(33)37(48)23-36(41)47;1-42-53(49,50)29-13-11-25(12-14-29)26-15-16-44-28(18-26)23-43-33-20-37(36(51-2)19-32(33)40(44)48)52-17-7-3-4-10-38(47)45-24-27(22-41)39-31-9-6-5-8-30(31)35(46)21-34(39)45;1-41-53(48,49)28-9-7-24(8-10-28)25-11-13-43-27(17-25)22-42-32-19-36(35(50-2)18-31(32)39(43)47)52-16-15-51-14-12-37(46)44-23-26(21-40)38-30-6-4-3-5-29(30)34(45)20-33(38)44;1-40-51(47,48)27-11-9-23(10-12-27)24-13-14-42-26(16-24)21-41-31-18-35(34(49-2)17-30(31)38(42)46)50-15-5-8-36(45)43-22-25(20-39)37-29-7-4-3-6-28(29)33(44)19-32(37)43/h3-14,16,19-21,23,30-31,45,49H,15,17-18,22,24-25H2,1-2H3;3-14,18-20,22,27,30,44,49H,15-17,21,23-24H2,1-2H3;7-8,10-11,13-17,21-23,25,29-30,44,48H,3-6,9,12,18-20,24,26H2,1-2H3;5-6,8-9,11-15,19-21,23,27-28,42,46H,3-4,7,10,16-18,22,24H2,1-2H3;3-11,18-20,22,26-27,41,45H,12-17,21,23H2,1-2H3;3-4,6-7,9-13,17-19,21,25-26,40,44H,5,8,14-16,20,22H2,1-2H3/t30-,31+;27-,30+;29-,30+;27-,28+;26-,27+;25-,26+/m111111/s1.

What are the key properties of 4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide?

4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide has a molecular weight of 4614.85 g/mol, XLogP of 39.31, 68 rotatable bonds, 12 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[[6-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[8-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;4-[(6aS)-3-[2-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropoxy]ethoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 165105639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).