[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclooctylbutanoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C78H111N9O22 — CID 134391143

About [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclooctylbutanoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclooctylbutanoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 134391143) has the molecular formula C78H111N9O22 and a molecular weight of 1526.79 g/mol. Its IUPAC name is [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclooctylbutanoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclooctylbutanoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 134391143
• Molecular Formula: C78H111N9O22
• Molecular Weight: 1526.79 g/mol
• Exact Mass: 1525.78
• IUPAC Name: [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclooctylbutanoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)C[C@H]1[C@H](O)N3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)CC(C)C3CCCCCCC3)cc1)N=CC1CC(C)=CN1C2=O
• InChI: InChI=1S/C78H111N9O22/c1-53-41-60-48-81-63-46-68(66(97-5)44-61(63)75(93)85(60)50-53)107-23-12-24-108-69-47-64-62(45-67(69)98-6)76(94)86-51-54(2)42-65(86)77(95)87(64)78(96)109-52-57-15-17-59(18-16-57)84-74(92)56(4)83-73(91)49-82-71(89)20-25-99-27-29-101-31-33-103-35-37-105-39-40-106-38-36-104-34-32-102-30-28-100-26-22-80-70(88)19-21-79-72(90)43-55(3)58-13-10-8-7-9-11-14-58/h15-18,44-48,50-51,55-56,58,60,65,77,95H,7-14,19-43,49,52H2,1-6H3,(H,79,90)(H,80,88)(H,82,89)(H,83,91)(H,84,92)/t55?,56-,60?,65-,77-/m0/s1
• InChIKey: RLZKNOQCCQFOOM-SCEJUTEBSA-N
• XLogP: 7.07
• TPSA: 359.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 48
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1526.79
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclooctylbutanoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclooctylbutanoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 134391143) is [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclooctylbutanoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclooctylbutanoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclooctylbutanoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)C[C@H]1[C@H](O)N3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)CC(C)C3CCCCCCC3)cc1)N=CC1CC(C)=CN1C2=O.

What is the InChIKey of [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclooctylbutanoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is RLZKNOQCCQFOOM-SCEJUTEBSA-N. The full InChI is InChI=1S/C78H111N9O22/c1-53-41-60-48-81-63-46-68(66(97-5)44-61(63)75(93)85(60)50-53)107-23-12-24-108-69-47-64-62(45-67(69)98-6)76(94)86-51-54(2)42-65(86)77(95)87(64)78(96)109-52-57-15-17-59(18-16-57)84-74(92)56(4)83-73(91)49-82-71(89)20-25-99-27-29-101-31-33-103-35-37-105-39-40-106-38-36-104-34-32-102-30-28-100-26-22-80-70(88)19-21-79-72(90)43-55(3)58-13-10-8-7-9-11-14-58/h15-18,44-48,50-51,55-56,58,60,65,77,95H,7-14,19-43,49,52H2,1-6H3,(H,79,90)(H,80,88)(H,82,89)(H,83,91)(H,84,92)/t55?,56-,60?,65-,77-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclooctylbutanoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclooctylbutanoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1526.79 g/mol, XLogP of 7.07, 48 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclooctylbutanoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 134391143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).