[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

C219H230N22O40 — CID 161055068

About [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

[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 (PubChem CID 161055068) has the molecular formula C219H230N22O40 and a molecular weight of 3810.36 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 161055068
• Molecular Formula: C219H230N22O40
• Molecular Weight: 3810.36 g/mol
• Exact Mass: 3807.66
• IUPAC Name: [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
• SMILES: C=C(CCN1C(=O)C=CC1=O)NCCOCCC(=O)CC(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)CC(C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCc4cc(OC)cc(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(OCc4cc(=O)cc(COc5cc6c(cc5C)C(=O)N5Cc7ccccc7C[C@H]5C=N6)[nH]4)c(OC)cc3C(=O)N3Cc4ccccc4C[C@H]3C2O)cc1)C(C)C
• InChI: InChI=1S/C74H78N8O14.C73H77N7O13.C72H75N7O13/c1-44(2)58(34-57(83)25-28-93-29-26-75-46(4)24-27-79-68(85)22-23-69(79)86)70(87)77-47(5)64(84)31-48-18-20-49(21-19-48)41-96-74(91)82-62-37-67(66(92-6)35-60(62)72(89)81-40-53-15-10-8-13-51(53)33-63(81)73(82)90)95-43-55-17-11-16-54(78-55)42-94-65-36-61-59(30-45(65)3)71(88)80-39-52-14-9-7-12-50(52)32-56(80)38-76-61;1-43(2)58(33-56(81)19-9-8-14-26-77-45(4)20-25-68(77)83)69(84)75-46(5)64(82)28-47-21-23-48(24-22-47)40-93-73(88)80-62-36-67(66(90-7)34-60(62)71(86)79-39-52-18-13-11-16-50(52)30-63(79)72(80)87)92-42-54-32-57(89-6)31-53(76-54)41-91-65-35-61-59(27-44(65)3)70(85)78-38-51-17-12-10-15-49(51)29-55(78)37-74-61;1-42(2)57(32-55(80)18-8-7-13-25-76-44(4)19-24-67(76)83)68(84)74-45(5)63(82)27-46-20-22-47(23-21-46)39-92-72(88)79-61-35-66(65(89-6)33-59(61)70(86)78-38-51-17-12-10-15-49(51)29-62(78)71(79)87)91-41-53-31-56(81)30-52(75-53)40-90-64-34-60-58(26-43(64)3)69(85)77-37-50-16-11-9-14-48(50)28-54(77)36-73-60/h7-23,30,35-38,44,47,56,58,63,73,75,90H,4,24-29,31-34,39-43H2,1-3,5-6H3,(H,77,87);10-13,15-18,20-25,27,31-32,34-37,43,46,55,58,63,72,87H,4,8-9,14,19,26,28-30,33,38-42H2,1-3,5-7H3,(H,75,84);9-12,14-17,19-24,26,30-31,33-36,42,45,54,57,62,71,87H,4,7-8,13,18,25,27-29,32,37-41H2,1-3,5-6H3,(H,74,84)(H,75,81)/t47-,56-,58?,63-,73?;46-,55-,58?,63-,72?;45-,54-,57-,62-,71?/m000/s1
• InChIKey: UCQFZGABBAAZQQ-NPMDJZKOSA-N
• XLogP: 28.26
• TPSA: 748.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 46
• Rotatable Bonds: 74
• Heavy Atoms: 281
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3810.36
LogP ≤ 5	28.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is C=C(CCN1C(=O)C=CC1=O)NCCOCCC(=O)CC(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)CC(C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCc4cc(OC)cc(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(OCc4cc(=O)cc(COc5cc6c(cc5C)C(=O)N5Cc7ccccc7C[C@H]5C=N6)[nH]4)c(OC)cc3C(=O)N3Cc4ccccc4C[C@H]3C2O)cc1)C(C)C.

What is the InChIKey of [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?

The InChIKey is UCQFZGABBAAZQQ-NPMDJZKOSA-N. The full InChI is InChI=1S/C74H78N8O14.C73H77N7O13.C72H75N7O13/c1-44(2)58(34-57(83)25-28-93-29-26-75-46(4)24-27-79-68(85)22-23-69(79)86)70(87)77-47(5)64(84)31-48-18-20-49(21-19-48)41-96-74(91)82-62-37-67(66(92-6)35-60(62)72(89)81-40-53-15-10-8-13-51(53)33-63(81)73(82)90)95-43-55-17-11-16-54(78-55)42-94-65-36-61-59(30-45(65)3)71(88)80-39-52-14-9-7-12-50(52)32-56(80)38-76-61;1-43(2)58(33-56(81)19-9-8-14-26-77-45(4)20-25-68(77)83)69(84)75-46(5)64(82)28-47-21-23-48(24-22-47)40-93-73(88)80-62-36-67(66(90-7)34-60(62)71(86)79-39-52-18-13-11-16-50(52)30-63(79)72(80)87)92-42-54-32-57(89-6)31-53(76-54)41-91-65-35-61-59(27-44(65)3)70(85)78-38-51-17-12-10-15-49(51)29-55(78)37-74-61;1-42(2)57(32-55(80)18-8-7-13-25-76-44(4)19-24-67(76)83)68(84)74-45(5)63(82)27-46-20-22-47(23-21-46)39-92-72(88)79-61-35-66(65(89-6)33-59(61)70(86)78-38-51-17-12-10-15-49(51)29-62(78)71(79)87)91-41-53-31-56(81)30-52(75-53)40-90-64-34-60-58(26-43(64)3)69(85)77-37-50-16-11-9-14-48(50)28-54(77)36-73-60/h7-23,30,35-38,44,47,56,58,63,73,75,90H,4,24-29,31-34,39-43H2,1-3,5-6H3,(H,77,87);10-13,15-18,20-25,27,31-32,34-37,43,46,55,58,63,72,87H,4,8-9,14,19,26,28-30,33,38-42H2,1-3,5-7H3,(H,75,84);9-12,14-17,19-24,26,30-31,33-36,42,45,54,57,62,71,87H,4,7-8,13,18,25,27-29,32,37-41H2,1-3,5-6H3,(H,74,84)(H,75,81)/t47-,56-,58?,63-,73?;46-,55-,58?,63-,72?;45-,54-,57-,62-,71?/m000/s1.

What are the key properties of [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?

[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 has a molecular weight of 3810.36 g/mol, XLogP of 28.26, 74 rotatable bonds, 8 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 161055068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).