4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate

C221H243N37O37 — CID 162119981

IUPAC4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
SMILESC=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Cc6cc(C(=O)n7ccc8cc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCCC(=O)CCN9C(=O)C=CC9=O)C(C)C)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(N)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)n6ccc7cc(CC(=O)[C@H](C)CC(=O)[C@@H](N)C(C)C)ccc76)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc2c(ccn2C(=O)c2cc(CC(=O)c3cc(CC(=O)c4nc(NC(=O)CCCOc5cc6c(cc5C)C(=O)N5CC(=C)C[C@H]5C=N6)cn4C)cn3C)cn2C)c1)C(C)C
InChIInChI=1S/C70H80N10O14.C59H65N9O10.C48H54N8O7.C44H44N10O6/c1-42(2)53(35-52(82)19-24-93-26-25-92-22-9-11-51(81)18-21-79-65(87)15-16-66(79)88)68(89)72-45(5)59(83)32-46-13-14-56-49(29-46)17-20-78(56)70(91)58-31-48(40-76(58)7)33-60(84)57-30-47(39-75(57)6)34-61(85)67-74-63(41-77(67)8)73-64(86)12-10-23-94-62-36-55-54(28-44(62)4)69(90)80-38-43(3)27-50(80)37-71-55;1-10-17-78-55(73)27-43(34(2)3)57(74)61-37(6)49(69)24-38-13-14-46-41(21-38)15-16-67(46)59(76)48-23-40(32-65(48)8)25-50(70)47-22-39(31-64(47)7)26-51(71)56-63-53(33-66(56)9)62-54(72)12-11-18-77-52-28-45-44(20-36(52)5)58(75)68-30-35(4)19-42(68)29-60-45;1-27(2)45(49)40(58)17-29(4)39(57)20-31-10-11-37-33(18-31)12-13-55(37)48(62)38-19-32(25-53(38)6)21-41(59)46-52-43(26-54(46)7)51-44(60)9-8-14-63-42-22-36-35(16-30(42)5)47(61)56-24-28(3)15-34(56)23-50-36;1-25-13-31-20-46-33-19-38(26(2)14-32(33)43(58)54(31)21-25)60-12-6-7-40(56)48-39-24-52(5)41(49-39)37(55)16-27-15-35(50(3)22-27)42(57)47-30-18-36(51(4)23-30)44(59)53-11-10-28-17-29(45)8-9-34(28)53/h13-17,20,28-31,36-37,39-42,45,50,53H,3,9-12,18-19,21-27,32-35,38H2,1-2,4-8H3,(H,72,89)(H,73,86);10,13-16,20-23,28-29,31-34,37,42-43H,1,4,11-12,17-19,24-27,30H2,2-3,5-9H3,(H,61,74)(H,62,72);10-13,16,18-19,22-23,25-27,29,34,45H,3,8-9,14-15,17,20-21,24,49H2,1-2,4-7H3,(H,51,60);8-11,14-15,17-20,22-24,31H,1,6-7,12-13,16,21,45H2,2-5H3,(H,47,57)(H,48,56)/t45-,50-,53-;37-,42-,43-;29-,34+,45+;31-/m0010/s1
InChIKeyZHGWUQFHWQNCDW-LREFHXLWSA-N
MW4009.60 g/mol
LogP26.01
Rot. Bonds86

About 4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate

4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate (PubChem CID 162119981) has the molecular formula C221H243N37O37 and a molecular weight of 4009.60 g/mol. Its IUPAC name is 4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

Compound Name4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
PubChem CID162119981
Molecular FormulaC221H243N37O37
Molecular Weight4009.60 g/mol
Exact Mass4006.83
IUPAC Name4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
SMILESC=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Cc6cc(C(=O)n7ccc8cc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCCC(=O)CCN9C(=O)C=CC9=O)C(C)C)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(N)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)n6ccc7cc(CC(=O)[C@H](C)CC(=O)[C@@H](N)C(C)C)ccc76)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc2c(ccn2C(=O)c2cc(CC(=O)c3cc(CC(=O)c4nc(NC(=O)CCCOc5cc6c(cc5C)C(=O)N5CC(=C)C[C@H]5C=N6)cn4C)cn3C)cn2C)c1)C(C)C
InChIInChI=1S/C70H80N10O14.C59H65N9O10.C48H54N8O7.C44H44N10O6/c1-42(2)53(35-52(82)19-24-93-26-25-92-22-9-11-51(81)18-21-79-65(87)15-16-66(79)88)68(89)72-45(5)59(83)32-46-13-14-56-49(29-46)17-20-78(56)70(91)58-31-48(40-76(58)7)33-60(84)57-30-47(39-75(57)6)34-61(85)67-74-63(41-77(67)8)73-64(86)12-10-23-94-62-36-55-54(28-44(62)4)69(90)80-38-43(3)27-50(80)37-71-55;1-10-17-78-55(73)27-43(34(2)3)57(74)61-37(6)49(69)24-38-13-14-46-41(21-38)15-16-67(46)59(76)48-23-40(32-65(48)8)25-50(70)47-22-39(31-64(47)7)26-51(71)56-63-53(33-66(56)9)62-54(72)12-11-18-77-52-28-45-44(20-36(52)5)58(75)68-30-35(4)19-42(68)29-60-45;1-27(2)45(49)40(58)17-29(4)39(57)20-31-10-11-37-33(18-31)12-13-55(37)48(62)38-19-32(25-53(38)6)21-41(59)46-52-43(26-54(46)7)51-44(60)9-8-14-63-42-22-36-35(16-30(42)5)47(61)56-24-28(3)15-34(56)23-50-36;1-25-13-31-20-46-33-19-38(26(2)14-32(33)43(58)54(31)21-25)60-12-6-7-40(56)48-39-24-52(5)41(49-39)37(55)16-27-15-35(50(3)22-27)42(57)47-30-18-36(51(4)23-30)44(59)53-11-10-28-17-29(45)8-9-34(28)53/h13-17,20,28-31,36-37,39-42,45,50,53H,3,9-12,18-19,21-27,32-35,38H2,1-2,4-8H3,(H,72,89)(H,73,86);10,13-16,20-23,28-29,31-34,37,42-43H,1,4,11-12,17-19,24-27,30H2,2-3,5-9H3,(H,61,74)(H,62,72);10-13,16,18-19,22-23,25-27,29,34,45H,3,8-9,14-15,17,20-21,24,49H2,1-2,4-7H3,(H,51,60);8-11,14-15,17-20,22-24,31H,1,6-7,12-13,16,21,45H2,2-5H3,(H,47,57)(H,48,56)/t45-,50-,53-;37-,42-,43-;29-,34+,45+;31-/m0010/s1
InChIKeyZHGWUQFHWQNCDW-LREFHXLWSA-N
XLogP26.01
TPSA904.11 Ų
H-Bond Donors9
H-Bond Acceptors62
Rotatable Bonds86
Heavy Atoms295
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004009.60
LogP ≤ 526.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1062

Analyze 4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
The IUPAC name of 4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate (CID 162119981) is 4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate.
What is the SMILES notation for 4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
The canonical SMILES for 4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate is C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Cc6cc(C(=O)n7ccc8cc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCCC(=O)CCN9C(=O)C=CC9=O)C(C)C)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(N)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)n6ccc7cc(CC(=O)[C@H](C)CC(=O)[C@@H](N)C(C)C)ccc76)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc2c(ccn2C(=O)c2cc(CC(=O)c3cc(CC(=O)c4nc(NC(=O)CCCOc5cc6c(cc5C)C(=O)N5CC(=C)C[C@H]5C=N6)cn4C)cn3C)cn2C)c1)C(C)C.
What is the InChIKey of 4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
The InChIKey is ZHGWUQFHWQNCDW-LREFHXLWSA-N. The full InChI is InChI=1S/C70H80N10O14.C59H65N9O10.C48H54N8O7.C44H44N10O6/c1-42(2)53(35-52(82)19-24-93-26-25-92-22-9-11-51(81)18-21-79-65(87)15-16-66(79)88)68(89)72-45(5)59(83)32-46-13-14-56-49(29-46)17-20-78(56)70(91)58-31-48(40-76(58)7)33-60(84)57-30-47(39-75(57)6)34-61(85)67-74-63(41-77(67)8)73-64(86)12-10-23-94-62-36-55-54(28-44(62)4)69(90)80-38-43(3)27-50(80)37-71-55;1-10-17-78-55(73)27-43(34(2)3)57(74)61-37(6)49(69)24-38-13-14-46-41(21-38)15-16-67(46)59(76)48-23-40(32-65(48)8)25-50(70)47-22-39(31-64(47)7)26-51(71)56-63-53(33-66(56)9)62-54(72)12-11-18-77-52-28-45-44(20-36(52)5)58(75)68-30-35(4)19-42(68)29-60-45;1-27(2)45(49)40(58)17-29(4)39(57)20-31-10-11-37-33(18-31)12-13-55(37)48(62)38-19-32(25-53(38)6)21-41(59)46-52-43(26-54(46)7)51-44(60)9-8-14-63-42-22-36-35(16-30(42)5)47(61)56-24-28(3)15-34(56)23-50-36;1-25-13-31-20-46-33-19-38(26(2)14-32(33)43(58)54(31)21-25)60-12-6-7-40(56)48-39-24-52(5)41(49-39)37(55)16-27-15-35(50(3)22-27)42(57)47-30-18-36(51(4)23-30)44(59)53-11-10-28-17-29(45)8-9-34(28)53/h13-17,20,28-31,36-37,39-42,45,50,53H,3,9-12,18-19,21-27,32-35,38H2,1-2,4-8H3,(H,72,89)(H,73,86);10,13-16,20-23,28-29,31-34,37,42-43H,1,4,11-12,17-19,24-27,30H2,2-3,5-9H3,(H,61,74)(H,62,72);10-13,16,18-19,22-23,25-27,29,34,45H,3,8-9,14-15,17,20-21,24,49H2,1-2,4-7H3,(H,51,60);8-11,14-15,17-20,22-24,31H,1,6-7,12-13,16,21,45H2,2-5H3,(H,47,57)(H,48,56)/t45-,50-,53-;37-,42-,43-;29-,34+,45+;31-/m0010/s1.
What are the key properties of 4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 4009.60 g/mol, XLogP of 26.01, 86 rotatable bonds, 9 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[5-[5-[(3R,6S)-6-amino-3,7-dimethyl-2,5-dioxooctyl]indole-1-carbonyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]butanamide;4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;(2S)-N-[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]-6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanamide;prop-2-enyl (3S)-3-[[(2S)-4-[1-[4-[2-[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 162119981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).