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

C71H100N8O21 — CID 138489442

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

[4-[2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 138489442) has the molecular formula C71H100N8O21 and a molecular weight of 1401.62 g/mol. Its IUPAC name is [4-[2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 138489442
• Molecular Formula: C71H100N8O21
• Molecular Weight: 1401.62 g/mol
• Exact Mass: 1400.70
• IUPAC Name: [4-[2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)NC(C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)CC4C=N5)c(OC)cc3C(=O)N3C=C(C)CC3C2O)cc1)C(C)C
• InChI: InChI=1S/C71H100N8O21/c1-9-63(80)72-18-22-91-24-26-93-28-30-95-32-34-97-36-35-96-33-31-94-29-27-92-25-23-90-21-17-64(81)76-65(47(2)3)67(83)74-50(6)66(82)75-52-15-13-51(14-16-52)46-100-71(87)79-57-42-62(60(89-8)40-55(57)69(85)78-45-49(5)38-58(78)70(79)86)99-20-12-10-11-19-98-61-41-56-54(39-59(61)88-7)68(84)77-44-48(4)37-53(77)43-73-56/h13-16,39-45,47,50,53,58,65,70,86H,9-12,17-38,46H2,1-8H3,(H,72,80)(H,74,83)(H,75,82)(H,76,81)/t50?,53?,58?,65-,70?/m0/s1
• InChIKey: ZQIYUICCOXKTRY-QTTDSQASSA-N
• XLogP: 6.39
• TPSA: 329.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 46
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.62
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 138489442) is [4-[2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

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

The canonical SMILES for [4-[2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)NC(C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)CC4C=N5)c(OC)cc3C(=O)N3C=C(C)CC3C2O)cc1)C(C)C.

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

The InChIKey is ZQIYUICCOXKTRY-QTTDSQASSA-N. The full InChI is InChI=1S/C71H100N8O21/c1-9-63(80)72-18-22-91-24-26-93-28-30-95-32-34-97-36-35-96-33-31-94-29-27-92-25-23-90-21-17-64(81)76-65(47(2)3)67(83)74-50(6)66(82)75-52-15-13-51(14-16-52)46-100-71(87)79-57-42-62(60(89-8)40-55(57)69(85)78-45-49(5)38-58(78)70(79)86)99-20-12-10-11-19-98-61-41-56-54(39-59(61)88-7)68(84)77-44-48(4)37-53(77)43-73-56/h13-16,39-45,47,50,53,58,65,70,86H,9-12,17-38,46H2,1-8H3,(H,72,80)(H,74,83)(H,75,82)(H,76,81)/t50?,53?,58?,65-,70?/m0/s1.

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

[4-[2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1401.62 g/mol, XLogP of 6.39, 46 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 138489442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).