[4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C73H88N8O17 — CID 123853894

About [4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 123853894) has the molecular formula C73H88N8O17 and a molecular weight of 1349.55 g/mol. Its IUPAC name is [4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 123853894
• Molecular Formula: C73H88N8O17
• Molecular Weight: 1349.55 g/mol
• Exact Mass: 1348.63
• IUPAC Name: [4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: CC=CC1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(C=CC)CC4C(O)N5C(=O)OCc4ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CC5C6=C5C=CC=CC=C6)C(C)C)cc4)cc3N=CC2C1
• InChI: InChI=1S/C73H88N8O17/c1-8-15-49-35-52-42-75-58-40-63(61(90-6)37-56(58)70(86)79(52)43-49)96-25-14-26-97-64-41-59-57(38-62(64)91-7)71(87)80-44-50(16-9-2)36-60(80)72(88)81(59)73(89)98-45-48-19-21-51(22-20-48)77-68(84)47(5)76-69(85)67(46(3)4)78-65(82)23-27-92-29-31-94-33-34-95-32-30-93-28-24-74-66(83)39-55-53-17-12-10-11-13-18-54(53)55/h8-13,15-22,37-38,40-44,46-47,52,55,60,67,72,88H,14,23-36,39,45H2,1-7H3,(H,74,83)(H,76,85)(H,77,84)(H,78,82)
• InChIKey: LWSWZURBXGYQHK-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 292.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.55
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 123853894) is [4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is CC=CC1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(C=CC)CC4C(O)N5C(=O)OCc4ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CC5C6=C5C=CC=CC=C6)C(C)C)cc4)cc3N=CC2C1.

What is the InChIKey of [4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is LWSWZURBXGYQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H88N8O17/c1-8-15-49-35-52-42-75-58-40-63(61(90-6)37-56(58)70(86)79(52)43-49)96-25-14-26-97-64-41-59-57(38-62(64)91-7)71(87)80-44-50(16-9-2)36-60(80)72(88)81(59)73(89)98-45-48-19-21-51(22-20-48)77-68(84)47(5)76-69(85)67(46(3)4)78-65(82)23-27-92-29-31-94-33-34-95-32-30-93-28-24-74-66(83)39-55-53-17-12-10-11-13-18-54(53)55/h8-13,15-22,37-38,40-44,46-47,52,55,60,67,72,88H,14,23-36,39,45H2,1-7H3,(H,74,83)(H,76,85)(H,77,84)(H,78,82).

What are the key properties of [4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1349.55 g/mol, XLogP of 8.25, 35 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 123853894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).