(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C166H204N14O29Si4 — CID 165078583

IUPAC(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)O.COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)C1C=C(c4ccc(N5CCN(C)CC5)cc4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(c3ccc(N)cc3)=CC1C2=O.COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)C1C=C(c4ccc(N5CCN(C)CC5)cc4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(c3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3)=CC1C2=O
InChIInChI=1S/C83H101N7O14Si2.C60H77N5O10Si2.C23H26N2O5/c1-51(2)76(86-83(97)104-48-69-61-20-15-13-18-59(61)60-19-14-16-21-62(60)69)80(94)84-52(3)79(93)85-57-26-22-53(23-27-57)55-40-63-65(42-55)81(95)89(49-100-36-38-105(7,8)9)70-46-74(72(98-5)44-67(70)77(63)91)102-34-17-35-103-75-47-71-68(45-73(75)99-6)78(92)64-41-56(43-66(64)82(96)90(71)50-101-37-39-106(10,11)12)54-24-28-58(29-25-54)88-32-30-87(4)31-33-88;1-62-19-21-63(22-20-62)44-17-13-40(14-18-44)42-30-46-48(32-42)60(69)65(38-73-26-28-77(7,8)9)52-36-56(54(71-3)34-50(52)58(46)67)75-24-10-23-74-55-35-51-49(33-53(55)70-2)57(66)45-29-41(39-11-15-43(61)16-12-39)31-47(45)59(68)64(51)37-72-25-27-76(4,5)6;1-13(2)20(21(26)24-14(3)22(27)28)25-23(29)30-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h13-16,18-29,40-41,44-47,51-52,63-66,69,76H,17,30-39,42-43,48-50H2,1-12H3,(H,84,94)(H,85,93)(H,86,97);11-18,29-30,33-36,45-48H,10,19-28,31-32,37-38,61H2,1-9H3;4-11,13-14,19-20H,12H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)/t52-,63?,64?,65+,66+,76-;45?,46?,47-,48-;14-,20-/m010/s1
InChIKeyUSUBMVAWFYKHLT-WLGZHGCDSA-N
MW2971.87 g/mol
LogP26.58
Rot. Bonds57

About (3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 165078583) has the molecular formula C166H204N14O29Si4 and a molecular weight of 2971.87 g/mol. Its IUPAC name is (3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID165078583
Molecular FormulaC166H204N14O29Si4
Molecular Weight2971.87 g/mol
Exact Mass2969.40
IUPAC Name(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)O.COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)C1C=C(c4ccc(N5CCN(C)CC5)cc4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(c3ccc(N)cc3)=CC1C2=O.COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)C1C=C(c4ccc(N5CCN(C)CC5)cc4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(c3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3)=CC1C2=O
InChIInChI=1S/C83H101N7O14Si2.C60H77N5O10Si2.C23H26N2O5/c1-51(2)76(86-83(97)104-48-69-61-20-15-13-18-59(61)60-19-14-16-21-62(60)69)80(94)84-52(3)79(93)85-57-26-22-53(23-27-57)55-40-63-65(42-55)81(95)89(49-100-36-38-105(7,8)9)70-46-74(72(98-5)44-67(70)77(63)91)102-34-17-35-103-75-47-71-68(45-73(75)99-6)78(92)64-41-56(43-66(64)82(96)90(71)50-101-37-39-106(10,11)12)54-24-28-58(29-25-54)88-32-30-87(4)31-33-88;1-62-19-21-63(22-20-62)44-17-13-40(14-18-44)42-30-46-48(32-42)60(69)65(38-73-26-28-77(7,8)9)52-36-56(54(71-3)34-50(52)58(46)67)75-24-10-23-74-55-35-51-49(33-53(55)70-2)57(66)45-29-41(39-11-15-43(61)16-12-39)31-47(45)59(68)64(51)37-72-25-27-76(4,5)6;1-13(2)20(21(26)24-14(3)22(27)28)25-23(29)30-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h13-16,18-29,40-41,44-47,51-52,63-66,69,76H,17,30-39,42-43,48-50H2,1-12H3,(H,84,94)(H,85,93)(H,86,97);11-18,29-30,33-36,45-48H,10,19-28,31-32,37-38,61H2,1-9H3;4-11,13-14,19-20H,12H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)/t52-,63?,64?,65+,66+,76-;45?,46?,47-,48-;14-,20-/m010/s1
InChIKeyUSUBMVAWFYKHLT-WLGZHGCDSA-N
XLogP26.58
TPSA500.52 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds57
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002971.87
LogP ≤ 526.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide;N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 165005977
(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(2S)-N-[(2R)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide;N-[(2S)-1-[[(2R)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 165005976
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90371643
9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 131743762
tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 90247034
[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid
CID 122506113
N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-amino-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 144894202
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126575419
N-[1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 135205109
4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
CID 164586449
(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-7,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6,6a-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 140940544
6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 123762251

Frequently Asked Questions

What is the IUPAC name of (3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 165078583) is (3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)O.COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)C1C=C(c4ccc(N5CCN(C)CC5)cc4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(c3ccc(N)cc3)=CC1C2=O.COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)C1C=C(c4ccc(N5CCN(C)CC5)cc4)C[C@H]1C(=O)N3COCC[Si](C)(C)C)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(c3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3)=CC1C2=O.
What is the InChIKey of (3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is USUBMVAWFYKHLT-WLGZHGCDSA-N. The full InChI is InChI=1S/C83H101N7O14Si2.C60H77N5O10Si2.C23H26N2O5/c1-51(2)76(86-83(97)104-48-69-61-20-15-13-18-59(61)60-19-14-16-21-62(60)69)80(94)84-52(3)79(93)85-57-26-22-53(23-27-57)55-40-63-65(42-55)81(95)89(49-100-36-38-105(7,8)9)70-46-74(72(98-5)44-67(70)77(63)91)102-34-17-35-103-75-47-71-68(45-73(75)99-6)78(92)64-41-56(43-66(64)82(96)90(71)50-101-37-39-106(10,11)12)54-24-28-58(29-25-54)88-32-30-87(4)31-33-88;1-62-19-21-63(22-20-62)44-17-13-40(14-18-44)42-30-46-48(32-42)60(69)65(38-73-26-28-77(7,8)9)52-36-56(54(71-3)34-50(52)58(46)67)75-24-10-23-74-55-35-51-49(33-53(55)70-2)57(66)45-29-41(39-11-15-43(61)16-12-39)31-47(45)59(68)64(51)37-72-25-27-76(4,5)6;1-13(2)20(21(26)24-14(3)22(27)28)25-23(29)30-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h13-16,18-29,40-41,44-47,51-52,63-66,69,76H,17,30-39,42-43,48-50H2,1-12H3,(H,84,94)(H,85,93)(H,86,97);11-18,29-30,33-36,45-48H,10,19-28,31-32,37-38,61H2,1-9H3;4-11,13-14,19-20H,12H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)/t52-,63?,64?,65+,66+,76-;45?,46?,47-,48-;14-,20-/m010/s1.
What are the key properties of (3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 2971.87 g/mol, XLogP of 26.58, 57 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-(4-aminophenyl)-8-methoxy-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepine-4,10-dione;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(3aR)-7-[3-[[(3aR)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-methoxy-4,10-dioxo-5-(2-trimethylsilylethoxymethyl)-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 165078583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).