[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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

C91H122N12O30 — CID 137475014

About [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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 137475014) has the molecular formula C91H122N12O30 and a molecular weight of 1864.03 g/mol. Its IUPAC name is [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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: 137475014
• Molecular Formula: C91H122N12O30
• Molecular Weight: 1864.03 g/mol
• Exact Mass: 1862.84
• IUPAC Name: [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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: COCCOCCC(=O)NCC(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N2CC3CC(C)=CN3C(=O)c3cc(OC)c(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)cc4)cc32)cc1
• InChI: InChI=1S/C91H122N12O30/c1-60-47-68-57-102(90(116)132-58-64-11-15-66(16-12-64)97-85(111)62(3)95-81(107)53-93-79(105)22-28-121-32-31-118-5)71-51-76(74(119-6)49-69(71)87(113)100(68)55-60)130-26-9-8-10-27-131-77-52-72-70(50-75(77)120-7)88(114)101-56-61(2)48-73(101)89(115)103(72)91(117)133-59-65-13-17-67(18-14-65)98-86(112)63(4)96-82(108)54-94-80(106)23-29-122-33-35-124-37-39-126-41-43-128-45-46-129-44-42-127-40-38-125-36-34-123-30-24-92-78(104)21-25-99-83(109)19-20-84(99)110/h11-20,49-52,55-56,62-63,68,73,89,115H,8-10,21-48,53-54,57-59H2,1-7H3,(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,108)(H,97,111)(H,98,112)/t62-,63-,68?,73-,89-/m0/s1
• InChIKey: SBNPDDDDIHDWRA-MRDVGYELSA-N
• XLogP: 4.33
• TPSA: 490.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 60
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1864.03
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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 137475014) is [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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 COCCOCCC(=O)NCC(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N2CC3CC(C)=CN3C(=O)c3cc(OC)c(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)cc4)cc32)cc1.

What is the InChIKey of [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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 SBNPDDDDIHDWRA-MRDVGYELSA-N. The full InChI is InChI=1S/C91H122N12O30/c1-60-47-68-57-102(90(116)132-58-64-11-15-66(16-12-64)97-85(111)62(3)95-81(107)53-93-79(105)22-28-121-32-31-118-5)71-51-76(74(119-6)49-69(71)87(113)100(68)55-60)130-26-9-8-10-27-131-77-52-72-70(50-75(77)120-7)88(114)101-56-61(2)48-73(101)89(115)103(72)91(117)133-59-65-13-17-67(18-14-65)98-86(112)63(4)96-82(108)54-94-80(106)23-29-122-33-35-124-37-39-126-41-43-128-45-46-129-44-42-127-40-38-125-36-34-123-30-24-92-78(104)21-25-99-83(109)19-20-84(99)110/h11-20,49-52,55-56,62-63,68,73,89,115H,8-10,21-48,53-54,57-59H2,1-7H3,(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,108)(H,97,111)(H,98,112)/t62-,63-,68?,73-,89-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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 1864.03 g/mol, XLogP of 4.33, 60 rotatable bonds, 8 hydrogen bond donors, and 30 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-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[5-[[2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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 137475014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).