4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate

C232H255N23O37S4 — CID 158699873

IUPAC4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate
SMILESCCCOCCOCCN(CCCC(=O)N(C)CC(C)(C)S(C)=S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(CCCC(=O)N(C)CC(C)(C)SSCCCC(C)=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(CCCC(=O)O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(CCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
InChIInChI=1S/C63H74N6O9S2.C59H68N6O8S2.C57H58N6O11.C53H55N5O9/c1-8-23-75-25-26-76-24-22-67(21-13-20-60(71)66(6)41-63(4,5)80-79-27-14-15-43(3)70)48-30-44(39-77-57-35-53-51(28-42(57)2)61(72)68-49(37-64-53)32-46-16-9-11-18-55(46)68)29-45(31-48)40-78-59-36-54-52(34-58(59)74-7)62(73)69-50(38-65-54)33-47-17-10-12-19-56(47)69;1-8-21-70-23-24-71-22-20-63(19-13-18-56(66)62(5)38-59(3,4)75(7)74)44-27-40(36-72-53-32-49-47(25-39(53)2)57(67)64-45(34-60-49)29-42-14-9-11-16-51(42)64)26-41(28-44)37-73-55-33-50-48(31-54(55)69-6)58(68)65-46(35-61-50)30-43-15-10-12-17-52(43)65;1-4-19-70-21-22-71-20-18-60(17-9-14-55(66)74-63-53(64)15-16-54(63)65)41-25-37(34-72-50-30-46-44(23-36(50)2)56(67)61-42(32-58-46)27-39-10-5-7-12-48(39)61)24-38(26-41)35-73-52-31-47-45(29-51(52)69-3)57(68)62-43(33-59-47)28-40-11-6-8-13-49(40)62;1-4-17-64-19-20-65-18-16-56(15-9-14-51(59)60)39-23-35(32-66-48-28-44-42(21-34(48)2)52(61)57-40(30-54-44)25-37-10-5-7-12-46(37)57)22-36(24-39)33-67-50-29-45-43(27-49(50)63-3)53(62)58-41(31-55-45)26-38-11-6-8-13-47(38)58/h9-12,16-19,28-31,34-38,49-50H,8,13-15,20-27,32-33,39-41H2,1-7H3;9-12,14-17,25-28,31-35,45-46H,8,13,18-24,29-30,36-38H2,1-7H3;5-8,10-13,23-26,29-33,42-43H,4,9,14-22,27-28,34-35H2,1-3H3;5-8,10-13,21-24,27-31,40-41H,4,9,14-20,25-26,32-33H2,1-3H3,(H,59,60)/t49-,50-;45-,46-,75?;42-,43-;40-,41-/m0000/s1
InChIKeyIHKDKONEYCMHIB-ZJYODHGPSA-N
MW4085.98 g/mol
LogP38.69
Rot. Bonds92

About 4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate

4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate (PubChem CID 158699873) has the molecular formula C232H255N23O37S4 and a molecular weight of 4085.98 g/mol. Its IUPAC name is 4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate.

Molecular Properties

Compound Name4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate
PubChem CID158699873
Molecular FormulaC232H255N23O37S4
Molecular Weight4085.98 g/mol
Exact Mass4082.77
IUPAC Name4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate
SMILESCCCOCCOCCN(CCCC(=O)N(C)CC(C)(C)S(C)=S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(CCCC(=O)N(C)CC(C)(C)SSCCCC(C)=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(CCCC(=O)O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(CCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
InChIInChI=1S/C63H74N6O9S2.C59H68N6O8S2.C57H58N6O11.C53H55N5O9/c1-8-23-75-25-26-76-24-22-67(21-13-20-60(71)66(6)41-63(4,5)80-79-27-14-15-43(3)70)48-30-44(39-77-57-35-53-51(28-42(57)2)61(72)68-49(37-64-53)32-46-16-9-11-18-55(46)68)29-45(31-48)40-78-59-36-54-52(34-58(59)74-7)62(73)69-50(38-65-54)33-47-17-10-12-19-56(47)69;1-8-21-70-23-24-71-22-20-63(19-13-18-56(66)62(5)38-59(3,4)75(7)74)44-27-40(36-72-53-32-49-47(25-39(53)2)57(67)64-45(34-60-49)29-42-14-9-11-16-51(42)64)26-41(28-44)37-73-55-33-50-48(31-54(55)69-6)58(68)65-46(35-61-50)30-43-15-10-12-17-52(43)65;1-4-19-70-21-22-71-20-18-60(17-9-14-55(66)74-63-53(64)15-16-54(63)65)41-25-37(34-72-50-30-46-44(23-36(50)2)56(67)61-42(32-58-46)27-39-10-5-7-12-48(39)61)24-38(26-41)35-73-52-31-47-45(29-51(52)69-3)57(68)62-43(33-59-47)28-40-11-6-8-13-49(40)62;1-4-17-64-19-20-65-18-16-56(15-9-14-51(59)60)39-23-35(32-66-48-28-44-42(21-34(48)2)52(61)57-40(30-54-44)25-37-10-5-7-12-46(37)57)22-36(24-39)33-67-50-29-45-43(27-49(50)63-3)53(62)58-41(31-55-45)26-38-11-6-8-13-47(38)58/h9-12,16-19,28-31,34-38,49-50H,8,13-15,20-27,32-33,39-41H2,1-7H3;9-12,14-17,25-28,31-35,45-46H,8,13,18-24,29-30,36-38H2,1-7H3;5-8,10-13,23-26,29-33,42-43H,4,9,14-22,27-28,34-35H2,1-3H3;5-8,10-13,21-24,27-31,40-41H,4,9,14-20,25-26,32-33H2,1-3H3,(H,59,60)/t49-,50-;45-,46-,75?;42-,43-;40-,41-/m0000/s1
InChIKeyIHKDKONEYCMHIB-ZJYODHGPSA-N
XLogP38.69
TPSA617.59 Ų
H-Bond Donors1
H-Bond Acceptors51
Rotatable Bonds92
Heavy Atoms296
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004085.98
LogP ≤ 538.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1051

Analyze 4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate with MolForge

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Related Compounds

(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[4-oxopentyl-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3,5-bis[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate
CID 159835965
4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 158263188
(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[2-methyl-2-(4-oxopentyldisulfanyl)propyl]-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 159690205
CID 160708728
CID 160708728
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-[2-(2-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide
CID 159138902
(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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate
CID 145224370
(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-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate
CID 145224308
(2,5-dioxopyrrolidin-1-yl) 4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate
CID 159405372
methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate
CID 59440117
4-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-cyclohexylbutanamide
CID 139443923
(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
(12aS)-9-[[3-[[(12aR)-8-methoxy-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-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 158064552

Frequently Asked Questions

What is the IUPAC name of 4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate?
The IUPAC name of 4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate (CID 158699873) is 4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate.
What is the SMILES notation for 4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate?
The canonical SMILES for 4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate is CCCOCCOCCN(CCCC(=O)N(C)CC(C)(C)S(C)=S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(CCCC(=O)N(C)CC(C)(C)SSCCCC(C)=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(CCCC(=O)O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCCOCCOCCN(CCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.
What is the InChIKey of 4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate?
The InChIKey is IHKDKONEYCMHIB-ZJYODHGPSA-N. The full InChI is InChI=1S/C63H74N6O9S2.C59H68N6O8S2.C57H58N6O11.C53H55N5O9/c1-8-23-75-25-26-76-24-22-67(21-13-20-60(71)66(6)41-63(4,5)80-79-27-14-15-43(3)70)48-30-44(39-77-57-35-53-51(28-42(57)2)61(72)68-49(37-64-53)32-46-16-9-11-18-55(46)68)29-45(31-48)40-78-59-36-54-52(34-58(59)74-7)62(73)69-50(38-65-54)33-47-17-10-12-19-56(47)69;1-8-21-70-23-24-71-22-20-63(19-13-18-56(66)62(5)38-59(3,4)75(7)74)44-27-40(36-72-53-32-49-47(25-39(53)2)57(67)64-45(34-60-49)29-42-14-9-11-16-51(42)64)26-41(28-44)37-73-55-33-50-48(31-54(55)69-6)58(68)65-46(35-61-50)30-43-15-10-12-17-52(43)65;1-4-19-70-21-22-71-20-18-60(17-9-14-55(66)74-63-53(64)15-16-54(63)65)41-25-37(34-72-50-30-46-44(23-36(50)2)56(67)61-42(32-58-46)27-39-10-5-7-12-48(39)61)24-38(26-41)35-73-52-31-47-45(29-51(52)69-3)57(68)62-43(33-59-47)28-40-11-6-8-13-49(40)62;1-4-17-64-19-20-65-18-16-56(15-9-14-51(59)60)39-23-35(32-66-48-28-44-42(21-34(48)2)52(61)57-40(30-54-44)25-37-10-5-7-12-46(37)57)22-36(24-39)33-67-50-29-45-43(27-49(50)63-3)53(62)58-41(31-55-45)26-38-11-6-8-13-47(38)58/h9-12,16-19,28-31,34-38,49-50H,8,13-15,20-27,32-33,39-41H2,1-7H3;9-12,14-17,25-28,31-35,45-46H,8,13,18-24,29-30,36-38H2,1-7H3;5-8,10-13,23-26,29-33,42-43H,4,9,14-22,27-28,34-35H2,1-3H3;5-8,10-13,21-24,27-31,40-41H,4,9,14-20,25-26,32-33H2,1-3H3,(H,59,60)/t49-,50-;45-,46-,75?;42-,43-;40-,41-/m0000/s1.
What are the key properties of 4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate?
4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate has a molecular weight of 4085.98 g/mol, XLogP of 38.69, 92 rotatable bonds, 1 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-[2-methyl-2-(4-oxopentyldisulfanyl)propyl]butanamide;(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-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate is sourced from PubChem (CID 158699873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).