[4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen

C154H184IN21O33 — CID 161386186

About [4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen

[4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen (PubChem CID 161386186) has the molecular formula C154H184IN21O33 and a molecular weight of 2984.18 g/mol. Its IUPAC name is [4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: [4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen
• PubChem CID: 161386186
• Molecular Formula: C154H184IN21O33
• Molecular Weight: 2984.18 g/mol
• Exact Mass: 2982.24
• IUPAC Name: [4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen
• SMILES: C/C=C/C1=CN2C(=O)c3cc(C)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(/C=C/C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NNC(C)C(=O)N[C@H](C(=O)NC(=O)CNC(=O)CI)C(C)C)cc4)cc3N=C[C@@H]2C1.C/C=C/C1=CN2C(=O)c3cc(C)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(/C=C/C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NNC(C)C(=O)N[C@H](C(N)=O)C(C)C)cc4)cc3N=C[C@@H]2C1.C=CCOC(=O)N1c2cc(OCCCOc3cc4c(cc3OC)C(=O)N3C=C(/C=C/C)C[C@H]3[C@H](O)N4C(=O)OCc3ccc(C)cc3)c(C)cc2C(=O)N2C=C(/C=C/C)C[C@H]2[C@@H]1O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C55H64IN9O12.C51H60N8O10.C48H52N4O11.4H2/c1-8-11-35-20-38-26-57-41-23-44(32(5)19-39(41)52(70)63(38)28-35)75-17-10-18-76-46-24-42-40(22-45(46)74-7)53(71)64-29-36(12-9-2)21-43(64)54(72)65(42)55(73)77-30-34-13-15-37(16-14-34)62-61-33(6)50(68)60-49(31(3)4)51(69)59-48(67)27-58-47(66)25-56;1-8-11-33-20-36-25-53-39-23-42(30(5)19-37(39)48(62)57(36)26-33)67-17-10-18-68-44-24-40-38(22-43(44)66-7)49(63)58-27-34(12-9-2)21-41(58)50(64)59(40)51(65)69-28-32-13-15-35(16-14-32)56-55-31(6)47(61)54-45(29(3)4)46(52)60;1-7-11-32-21-38-45(55)51(47(57)62-17-9-3)36-24-40(30(5)20-34(36)43(53)49(38)26-32)60-18-10-19-61-42-25-37-35(23-41(42)59-6)44(54)50-27-33(12-8-2)22-39(50)46(56)52(37)48(58)63-28-31-15-13-29(4)14-16-31;;;;/h8-9,11-16,19,22-24,26,28-29,31,33,38,43,49,54,61-62,72H,10,17-18,20-21,25,27,30H2,1-7H3,(H,58,66)(H,60,68)(H,59,67,69);8-9,11-16,19,22-27,29,31,36,41,45,50,55-56,64H,10,17-18,20-21,28H2,1-7H3,(H2,52,60)(H,54,61);7-9,11-16,20,23-27,38-39,45-46,55-56H,3,10,17-19,21-22,28H2,1-2,4-6H3;4*1H/b2*11-8+,12-9+;11-7+,12-8+;;;;/t33?,38-,43-,49-,54-;31?,36-,41-,45-,50-;38-,39-,45-,46-;;;;/m000..../s1
• InChIKey: VSJLSZXSQOFQPO-KZJKYZQDSA-N
• XLogP: 20.78
• TPSA: 653.41 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 39
• Rotatable Bonds: 52
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2984.18
LogP ≤ 5	20.78
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen?

The IUPAC name of [4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen (CID 161386186) is [4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen.

What is the SMILES notation for [4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen?

The canonical SMILES for [4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen is C/C=C/C1=CN2C(=O)c3cc(C)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(/C=C/C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NNC(C)C(=O)N[C@H](C(=O)NC(=O)CNC(=O)CI)C(C)C)cc4)cc3N=C[C@@H]2C1.C/C=C/C1=CN2C(=O)c3cc(C)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(/C=C/C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NNC(C)C(=O)N[C@H](C(N)=O)C(C)C)cc4)cc3N=C[C@@H]2C1.C=CCOC(=O)N1c2cc(OCCCOc3cc4c(cc3OC)C(=O)N3C=C(/C=C/C)C[C@H]3[C@H](O)N4C(=O)OCc3ccc(C)cc3)c(C)cc2C(=O)N2C=C(/C=C/C)C[C@H]2[C@@H]1O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of [4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen?

The InChIKey is VSJLSZXSQOFQPO-KZJKYZQDSA-N. The full InChI is InChI=1S/C55H64IN9O12.C51H60N8O10.C48H52N4O11.4H2/c1-8-11-35-20-38-26-57-41-23-44(32(5)19-39(41)52(70)63(38)28-35)75-17-10-18-76-46-24-42-40(22-45(46)74-7)53(71)64-29-36(12-9-2)21-43(64)54(72)65(42)55(73)77-30-34-13-15-37(16-14-34)62-61-33(6)50(68)60-49(31(3)4)51(69)59-48(67)27-58-47(66)25-56;1-8-11-33-20-36-25-53-39-23-42(30(5)19-37(39)48(62)57(36)26-33)67-17-10-18-68-44-24-40-38(22-43(44)66-7)49(63)58-27-34(12-9-2)21-41(58)50(64)59(40)51(65)69-28-32-13-15-35(16-14-32)56-55-31(6)47(61)54-45(29(3)4)46(52)60;1-7-11-32-21-38-45(55)51(47(57)62-17-9-3)36-24-40(30(5)20-34(36)43(53)49(38)26-32)60-18-10-19-61-42-25-37-35(23-41(42)59-6)44(54)50-27-33(12-8-2)22-39(50)46(56)52(37)48(58)63-28-31-15-13-29(4)14-16-31;;;;/h8-9,11-16,19,22-24,26,28-29,31,33,38,43,49,54,61-62,72H,10,17-18,20-21,25,27,30H2,1-7H3,(H,58,66)(H,60,68)(H,59,67,69);8-9,11-16,19,22-27,29,31,36,41,45,50,55-56,64H,10,17-18,20-21,28H2,1-7H3,(H2,52,60)(H,54,61);7-9,11-16,20,23-27,38-39,45-46,55-56H,3,10,17-19,21-22,28H2,1-2,4-6H3;4*1H/b2*11-8+,12-9+;11-7+,12-8+;;;;/t33?,38-,43-,49-,54-;31?,36-,41-,45-,50-;38-,39-,45-,46-;;;;/m000..../s1.

What are the key properties of [4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen?

[4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen has a molecular weight of 2984.18 g/mol, XLogP of 20.78, 52 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[2-[1-[[(2S)-1-[[2-[(2-iodoacetyl)amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methyl-11-oxo-5-prop-2-enoxycarbonyl-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;molecular hydrogen is sourced from PubChem (CID 161386186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).