[4-[2-[[3-methyl-2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 4-(2-ethylpenta-1,3-dienyl)-2-hydroxy-7-methoxy-8-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate

C66H88N8O17 — CID 123183820

About [4-[2-[[3-methyl-2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 4-(2-ethylpenta-1,3-dienyl)-2-hydroxy-7-methoxy-8-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate

[4-[2-[[3-methyl-2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 4-(2-ethylpenta-1,3-dienyl)-2-hydroxy-7-methoxy-8-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate (PubChem CID 123183820) has the molecular formula C66H88N8O17 and a molecular weight of 1265.47 g/mol. Its IUPAC name is [4-[2-[[3-methyl-2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 4-(2-ethylpenta-1,3-dienyl)-2-hydroxy-7-methoxy-8-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[[3-methyl-2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 4-(2-ethylpenta-1,3-dienyl)-2-hydroxy-7-methoxy-8-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate
• PubChem CID: 123183820
• Molecular Formula: C66H88N8O17
• Molecular Weight: 1265.47 g/mol
• Exact Mass: 1264.63
• IUPAC Name: [4-[2-[[3-methyl-2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 4-(2-ethylpenta-1,3-dienyl)-2-hydroxy-7-methoxy-8-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate
• SMILES: CC=CC(=CN1CC(O)N(C(=O)OCc2ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CC)C(C)C)cc2)c2cc(OCCCOc3cc4c(cc3OC)C(=O)N3C=C(C=CC)CC3C=N4)c(OC)cc2C1=O)CC
• InChI: InChI=1S/C66H88N8O17/c1-10-15-45(12-3)39-72-41-60(77)74(53-37-57(55(84-9)35-51(53)64(72)80)90-24-14-23-89-56-36-52-50(34-54(56)83-8)65(81)73-40-47(16-11-2)33-49(73)38-68-52)66(82)91-42-46-17-19-48(20-18-46)70-62(78)44(7)69-63(79)61(43(5)6)71-59(76)21-25-85-27-29-87-31-32-88-30-28-86-26-22-67-58(75)13-4/h10-11,15-20,34-40,43-44,49,60-61,77H,12-14,21-33,41-42H2,1-9H3,(H,67,75)(H,69,79)(H,70,78)(H,71,76)
• InChIKey: NSQQCURMOUSSCM-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 292.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.47
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[3-methyl-2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 4-(2-ethylpenta-1,3-dienyl)-2-hydroxy-7-methoxy-8-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate?

The IUPAC name of [4-[2-[[3-methyl-2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 4-(2-ethylpenta-1,3-dienyl)-2-hydroxy-7-methoxy-8-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate (CID 123183820) is [4-[2-[[3-methyl-2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 4-(2-ethylpenta-1,3-dienyl)-2-hydroxy-7-methoxy-8-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate.

What is the SMILES notation for [4-[2-[[3-methyl-2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 4-(2-ethylpenta-1,3-dienyl)-2-hydroxy-7-methoxy-8-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate?

The canonical SMILES for [4-[2-[[3-methyl-2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 4-(2-ethylpenta-1,3-dienyl)-2-hydroxy-7-methoxy-8-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate is CC=CC(=CN1CC(O)N(C(=O)OCc2ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CC)C(C)C)cc2)c2cc(OCCCOc3cc4c(cc3OC)C(=O)N3C=C(C=CC)CC3C=N4)c(OC)cc2C1=O)CC.

What is the InChIKey of [4-[2-[[3-methyl-2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 4-(2-ethylpenta-1,3-dienyl)-2-hydroxy-7-methoxy-8-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate?

The InChIKey is NSQQCURMOUSSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H88N8O17/c1-10-15-45(12-3)39-72-41-60(77)74(53-37-57(55(84-9)35-51(53)64(72)80)90-24-14-23-89-56-36-52-50(34-54(56)83-8)65(81)73-40-47(16-11-2)33-49(73)38-68-52)66(82)91-42-46-17-19-48(20-18-46)70-62(78)44(7)69-63(79)61(43(5)6)71-59(76)21-25-85-27-29-87-31-32-88-30-28-86-26-22-67-58(75)13-4/h10-11,15-20,34-40,43-44,49,60-61,77H,12-14,21-33,41-42H2,1-9H3,(H,67,75)(H,69,79)(H,70,78)(H,71,76).

What are the key properties of [4-[2-[[3-methyl-2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 4-(2-ethylpenta-1,3-dienyl)-2-hydroxy-7-methoxy-8-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate?

[4-[2-[[3-methyl-2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 4-(2-ethylpenta-1,3-dienyl)-2-hydroxy-7-methoxy-8-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate has a molecular weight of 1265.47 g/mol, XLogP of 7.30, 36 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[3-methyl-2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 4-(2-ethylpenta-1,3-dienyl)-2-hydroxy-7-methoxy-8-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate is sourced from PubChem (CID 123183820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).