[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate

C217H228N20O36 — CID 158755921

IUPAC[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
SMILESC=C1C=CC(=O)N1CCCCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCc4cccc(COc5cc6c(cc5C)C(=O)N5Cc7ccccc7C[C@H]5C=N6)n4)c(OC)cc3C(=O)N3Cc4ccccc4C[C@H]3C2O)cc1)C(C)C.C=C1C=CC(=O)N1CCCCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCc4cccc(COc5cc6c(cc5C)C(=O)N5Cc7ccccc7C[C@H]5CC6)n4)c(OC)cc3C(=O)N3Cc4ccccc4C[C@H]3C2O)cc1)C(C)C.C=C1C=CC(=O)N1CCCCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCc4ccnc(COc5cc6c(cc5C)C(=O)N5Cc7ccccc7C[C@H]5C=N6)c4)c(OC)cc3C(=O)N3Cc4ccccc4C[C@H]3C2O)cc1)C(C)C
InChIInChI=1S/C73H78N6O12.2C72H75N7O12/c1-44(2)59(36-58(80)21-8-7-13-30-76-46(4)22-29-68(76)82)69(83)74-47(5)64(81)32-48-23-25-49(26-24-48)41-91-73(87)79-62-38-67(66(88-6)37-61(62)71(85)78-40-54-18-12-10-16-51(54)34-63(78)72(79)86)90-43-56-20-14-19-55(75-56)42-89-65-35-52-27-28-57-33-50-15-9-11-17-53(50)39-77(57)70(84)60(52)31-45(65)3;1-43(2)57(33-56(80)21-8-7-13-28-76-45(4)22-27-67(76)82)68(83)74-46(5)63(81)30-47-23-25-48(26-24-47)40-91-72(87)79-61-36-66(65(88-6)34-59(61)70(85)78-39-52-18-12-10-16-50(52)32-62(78)71(79)86)90-42-54-20-14-19-53(75-54)41-89-64-35-60-58(29-44(64)3)69(84)77-38-51-17-11-9-15-49(51)31-55(77)37-73-60;1-43(2)57(33-56(80)18-8-7-13-27-76-45(4)19-24-67(76)82)68(83)75-46(5)63(81)30-47-20-22-48(23-21-47)40-91-72(87)79-61-36-66(65(88-6)34-59(61)70(85)78-39-53-17-12-10-15-51(53)32-62(78)71(79)86)89-41-49-25-26-73-54(29-49)42-90-64-35-60-58(28-44(64)3)69(84)77-38-52-16-11-9-14-50(52)31-55(77)37-74-60/h9-12,14-20,22-26,29,31,35,37-38,44,47,57,59,63,72,86H,4,7-8,13,21,27-28,30,32-34,36,39-43H2,1-3,5-6H3,(H,74,83);9-12,14-20,22-27,29,34-37,43,46,55,57,62,71,86H,4,7-8,13,21,28,30-33,38-42H2,1-3,5-6H3,(H,74,83);9-12,14-17,19-26,28-29,34-37,43,46,55,57,62,71,86H,4,7-8,13,18,27,30-33,38-42H2,1-3,5-6H3,(H,75,83)/t47-,57+,59-,63-,72?;2*46-,55-,57-,62-,71?/m000/s1
InChIKeyIOBQQEWITISCQM-GEFGTECNSA-N
MW3692.31 g/mol
LogP30.84
Rot. Bonds69

About [4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate

[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 158755921) has the molecular formula C217H228N20O36 and a molecular weight of 3692.31 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
PubChem CID158755921
Molecular FormulaC217H228N20O36
Molecular Weight3692.31 g/mol
Exact Mass3689.66
IUPAC Name[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
SMILESC=C1C=CC(=O)N1CCCCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCc4cccc(COc5cc6c(cc5C)C(=O)N5Cc7ccccc7C[C@H]5C=N6)n4)c(OC)cc3C(=O)N3Cc4ccccc4C[C@H]3C2O)cc1)C(C)C.C=C1C=CC(=O)N1CCCCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCc4cccc(COc5cc6c(cc5C)C(=O)N5Cc7ccccc7C[C@H]5CC6)n4)c(OC)cc3C(=O)N3Cc4ccccc4C[C@H]3C2O)cc1)C(C)C.C=C1C=CC(=O)N1CCCCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCc4ccnc(COc5cc6c(cc5C)C(=O)N5Cc7ccccc7C[C@H]5C=N6)c4)c(OC)cc3C(=O)N3Cc4ccccc4C[C@H]3C2O)cc1)C(C)C
InChIInChI=1S/C73H78N6O12.2C72H75N7O12/c1-44(2)59(36-58(80)21-8-7-13-30-76-46(4)22-29-68(76)82)69(83)74-47(5)64(81)32-48-23-25-49(26-24-48)41-91-73(87)79-62-38-67(66(88-6)37-61(62)71(85)78-40-54-18-12-10-16-51(54)34-63(78)72(79)86)90-43-56-20-14-19-55(75-56)42-89-65-35-52-27-28-57-33-50-15-9-11-17-53(50)39-77(57)70(84)60(52)31-45(65)3;1-43(2)57(33-56(80)21-8-7-13-28-76-45(4)22-27-67(76)82)68(83)74-46(5)63(81)30-47-23-25-48(26-24-47)40-91-72(87)79-61-36-66(65(88-6)34-59(61)70(85)78-39-52-18-12-10-16-50(52)32-62(78)71(79)86)90-42-54-20-14-19-53(75-54)41-89-64-35-60-58(29-44(64)3)69(84)77-38-51-17-11-9-15-49(51)31-55(77)37-73-60;1-43(2)57(33-56(80)18-8-7-13-27-76-45(4)19-24-67(76)82)68(83)75-46(5)63(81)30-47-20-22-48(23-21-47)40-91-72(87)79-61-36-66(65(88-6)34-59(61)70(85)78-39-53-17-12-10-15-51(53)32-62(78)71(79)86)89-41-49-25-26-73-54(29-49)42-90-64-35-60-58(28-44(64)3)69(84)77-38-52-16-11-9-14-50(52)31-55(77)37-74-60/h9-12,14-20,22-26,29,31,35,37-38,44,47,57,59,63,72,86H,4,7-8,13,21,27-28,30,32-34,36,39-43H2,1-3,5-6H3,(H,74,83);9-12,14-20,22-27,29,34-37,43,46,55,57,62,71,86H,4,7-8,13,21,28,30-33,38-42H2,1-3,5-6H3,(H,74,83);9-12,14-17,19-26,28-29,34-37,43,46,55,57,62,71,86H,4,7-8,13,18,27,30-33,38-42H2,1-3,5-6H3,(H,75,83)/t47-,57+,59-,63-,72?;2*46-,55-,57-,62-,71?/m000/s1
InChIKeyIOBQQEWITISCQM-GEFGTECNSA-N
XLogP30.84
TPSA668.28 Ų
H-Bond Donors6
H-Bond Acceptors41
Rotatable Bonds69
Heavy Atoms273
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003692.31
LogP ≤ 530.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1041

Analyze [4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate with MolForge

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Related Compounds

[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 158755924
[4-[(3S)-3-[[(2S)-6-[2-[4-(2,5-dioxopyrrol-1-yl)but-1-en-2-ylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxy-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 161055068
3-[3-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 6-hydroxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-2-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[3-[(6-hydroxy-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]-N-methylcarbamate;[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-methoxy-3-[3-[(2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-N-methylcarbamate;2-methoxy-3-[3-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 162034656
[4-[(3S)-3-[[(2S,7S)-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-(9H-fluoren-9-ylmethoxy)-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 163669630
[4-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl (6S,6aS)-3-[[6-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-methoxycarbonyl-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 146172079
[4-[(3S)-3-[[(2S)-6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S)-7-hydroxy-12-methoxy-11-[[(6S)-12-methoxy-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),7,9,11-tetraen-11-yl]oxymethoxymethoxy]-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-8-carboxylate
CID 165013221
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 126641084
[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 145123963
[4-[3-[[(2R)-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
CID 165053534
[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane
CID 158053853
[4-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
CID 165045631
N-[(2S)-1-[[(2S)-1-[[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 121478582

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of [4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate (CID 158755921) is [4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for [4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for [4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate is C=C1C=CC(=O)N1CCCCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCc4cccc(COc5cc6c(cc5C)C(=O)N5Cc7ccccc7C[C@H]5C=N6)n4)c(OC)cc3C(=O)N3Cc4ccccc4C[C@H]3C2O)cc1)C(C)C.C=C1C=CC(=O)N1CCCCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCc4cccc(COc5cc6c(cc5C)C(=O)N5Cc7ccccc7C[C@H]5CC6)n4)c(OC)cc3C(=O)N3Cc4ccccc4C[C@H]3C2O)cc1)C(C)C.C=C1C=CC(=O)N1CCCCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCc4ccnc(COc5cc6c(cc5C)C(=O)N5Cc7ccccc7C[C@H]5C=N6)c4)c(OC)cc3C(=O)N3Cc4ccccc4C[C@H]3C2O)cc1)C(C)C.
What is the InChIKey of [4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is IOBQQEWITISCQM-GEFGTECNSA-N. The full InChI is InChI=1S/C73H78N6O12.2C72H75N7O12/c1-44(2)59(36-58(80)21-8-7-13-30-76-46(4)22-29-68(76)82)69(83)74-47(5)64(81)32-48-23-25-49(26-24-48)41-91-73(87)79-62-38-67(66(88-6)37-61(62)71(85)78-40-54-18-12-10-16-51(54)34-63(78)72(79)86)90-43-56-20-14-19-55(75-56)42-89-65-35-52-27-28-57-33-50-15-9-11-17-53(50)39-77(57)70(84)60(52)31-45(65)3;1-43(2)57(33-56(80)21-8-7-13-28-76-45(4)22-27-67(76)82)68(83)74-46(5)63(81)30-47-23-25-48(26-24-47)40-91-72(87)79-61-36-66(65(88-6)34-59(61)70(85)78-39-52-18-12-10-16-50(52)32-62(78)71(79)86)90-42-54-20-14-19-53(75-54)41-89-64-35-60-58(29-44(64)3)69(84)77-38-51-17-11-9-15-49(51)31-55(77)37-73-60;1-43(2)57(33-56(80)18-8-7-13-27-76-45(4)19-24-67(76)82)68(83)75-46(5)63(81)30-47-20-22-48(23-21-47)40-91-72(87)79-61-36-66(65(88-6)34-59(61)70(85)78-39-53-17-12-10-15-51(53)32-62(78)71(79)86)89-41-49-25-26-73-54(29-49)42-90-64-35-60-58(28-44(64)3)69(84)77-38-52-16-11-9-14-50(52)31-55(77)37-74-60/h9-12,14-20,22-26,29,31,35,37-38,44,47,57,59,63,72,86H,4,7-8,13,21,27-28,30,32-34,36,39-43H2,1-3,5-6H3,(H,74,83);9-12,14-20,22-27,29,34-37,43,46,55,57,62,71,86H,4,7-8,13,21,28,30-33,38-42H2,1-3,5-6H3,(H,74,83);9-12,14-17,19-26,28-29,34-37,43,46,55,57,62,71,86H,4,7-8,13,18,27,30-33,38-42H2,1-3,5-6H3,(H,75,83)/t47-,57+,59-,63-,72?;2*46-,55-,57-,62-,71?/m000/s1.
What are the key properties of [4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate?
[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 3692.31 g/mol, XLogP of 30.84, 69 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(12aR)-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 158755921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).