[4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]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

C48H50IN5O10 — CID 157086682

About [4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]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-[3-[(2-iodoacetyl)amino]-2-oxopropyl]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 (PubChem CID 157086682) has the molecular formula C48H50IN5O10 and a molecular weight of 983.86 g/mol. Its IUPAC name is [4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]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.

Molecular Properties

• Compound Name: [4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]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
• PubChem CID: 157086682
• Molecular Formula: C48H50IN5O10
• Molecular Weight: 983.86 g/mol
• Exact Mass: 983.26
• IUPAC Name: [4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]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
• 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(CC(=O)CNC(=O)CI)cc4)cc3N=C[C@@H]2C1
• InChI: InChI=1S/C48H50IN5O10/c1-5-8-32-17-34-24-50-38-21-41(29(3)16-36(38)45(57)52(34)26-32)62-14-7-15-63-43-22-39-37(20-42(43)61-4)46(58)53-27-33(9-6-2)19-40(53)47(59)54(39)48(60)64-28-31-12-10-30(11-13-31)18-35(55)25-51-44(56)23-49/h5-6,8-13,16,20-22,24,26-27,34,40,47,59H,7,14-15,17-19,23,25,28H2,1-4H3,(H,51,56)/b8-5+,9-6+/t34-,40-,47-/m0/s1
• InChIKey: XYRRDLJBPNNAAT-PVPFQYCMSA-N
• XLogP: 7.05
• TPSA: 176.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.86
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]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?

The IUPAC name of [4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]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 (CID 157086682) is [4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]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.

What is the SMILES notation for [4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]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?

The canonical SMILES for [4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]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 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(CC(=O)CNC(=O)CI)cc4)cc3N=C[C@@H]2C1.

What is the InChIKey of [4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]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?

The InChIKey is XYRRDLJBPNNAAT-PVPFQYCMSA-N. The full InChI is InChI=1S/C48H50IN5O10/c1-5-8-32-17-34-24-50-38-21-41(29(3)16-36(38)45(57)52(34)26-32)62-14-7-15-63-43-22-39-37(20-42(43)61-4)46(58)53-27-33(9-6-2)19-40(53)47(59)54(39)48(60)64-28-31-12-10-30(11-13-31)18-35(55)25-51-44(56)23-49/h5-6,8-13,16,20-22,24,26-27,34,40,47,59H,7,14-15,17-19,23,25,28H2,1-4H3,(H,51,56)/b8-5+,9-6+/t34-,40-,47-/m0/s1.

What are the key properties of [4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]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-[3-[(2-iodoacetyl)amino]-2-oxopropyl]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 has a molecular weight of 983.86 g/mol, XLogP of 7.05, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]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 is sourced from PubChem (CID 157086682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).