[4-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclooctatetraenyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-2-propan-2-yloctanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C108H147N11O31 — CID 123209005

About [4-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclooctatetraenyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-2-propan-2-yloctanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclooctatetraenyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-2-propan-2-yloctanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 123209005) has the molecular formula C108H147N11O31 and a molecular weight of 2095.41 g/mol. Its IUPAC name is [4-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclooctatetraenyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-2-propan-2-yloctanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclooctatetraenyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-2-propan-2-yloctanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 123209005
• Molecular Formula: C108H147N11O31
• Molecular Weight: 2095.41 g/mol
• Exact Mass: 2094.03
• IUPAC Name: [4-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclooctatetraenyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-2-propan-2-yloctanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COCCOCCC(=O)NC(C(=O)NC(C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)CC4C(O)N5C(=O)OCc4ccc(NC(=O)C(C)NC(=O)C(CCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCn5c(O)cc(/C6=C/C=C\C=C/C=C6)c5O)C(C)C)cc4)c(OC)cc3C(=O)N3C=C(C)CC3C2O)cc1)C(C)C
• InChI: InChI=1S/C108H147N11O31/c1-70(2)82(24-20-23-81(120)34-40-138-45-47-141-49-51-143-53-55-145-57-58-146-56-54-144-52-50-142-48-46-140-42-36-109-94(121)33-37-115-96(123)63-83(102(115)128)78-21-16-13-12-14-17-22-78)100(126)110-74(7)98(124)112-79-29-25-76(26-30-79)68-149-107(133)118-86-64-92(90(136-10)61-84(86)103(129)116-66-72(5)59-88(116)105(118)131)147-38-18-15-19-39-148-93-65-87-85(62-91(93)137-11)104(130)117-67-73(6)60-89(117)106(132)119(87)108(134)150-69-77-27-31-80(32-28-77)113-99(125)75(8)111-101(127)97(71(3)4)114-95(122)35-41-139-44-43-135-9/h12-14,16-17,21-22,25-32,61-67,70-71,74-75,82,88-89,97,105-106,123,128,131-132H,15,18-20,23-24,33-60,68-69H2,1-11H3,(H,109,121)(H,110,126)(H,111,127)(H,112,124)(H,113,125)(H,114,122)/b13-12-,14-12-,16-13-,17-14?,21-16-,22-17?,78-21+,78-22?
• InChIKey: ZIZYOENZKUWZJM-ZTDFETRXSA-N
• XLogP: 10.62
• TPSA: 506.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 66
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2095.41
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclooctatetraenyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-2-propan-2-yloctanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 123209005) is [4-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclooctatetraenyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-2-propan-2-yloctanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-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-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclooctatetraenyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-2-propan-2-yloctanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclooctatetraenyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-2-propan-2-yloctanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COCCOCCC(=O)NC(C(=O)NC(C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)CC4C(O)N5C(=O)OCc4ccc(NC(=O)C(C)NC(=O)C(CCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCn5c(O)cc(/C6=C/C=C\C=C/C=C6)c5O)C(C)C)cc4)c(OC)cc3C(=O)N3C=C(C)CC3C2O)cc1)C(C)C.

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

The InChIKey is ZIZYOENZKUWZJM-ZTDFETRXSA-N. The full InChI is InChI=1S/C108H147N11O31/c1-70(2)82(24-20-23-81(120)34-40-138-45-47-141-49-51-143-53-55-145-57-58-146-56-54-144-52-50-142-48-46-140-42-36-109-94(121)33-37-115-96(123)63-83(102(115)128)78-21-16-13-12-14-17-22-78)100(126)110-74(7)98(124)112-79-29-25-76(26-30-79)68-149-107(133)118-86-64-92(90(136-10)61-84(86)103(129)116-66-72(5)59-88(116)105(118)131)147-38-18-15-19-39-148-93-65-87-85(62-91(93)137-11)104(130)117-67-73(6)60-89(117)106(132)119(87)108(134)150-69-77-27-31-80(32-28-77)113-99(125)75(8)111-101(127)97(71(3)4)114-95(122)35-41-139-44-43-135-9/h12-14,16-17,21-22,25-32,61-67,70-71,74-75,82,88-89,97,105-106,123,128,131-132H,15,18-20,23-24,33-60,68-69H2,1-11H3,(H,109,121)(H,110,126)(H,111,127)(H,112,124)(H,113,125)(H,114,122)/b13-12-,14-12-,16-13-,17-14?,21-16-,22-17?,78-21+,78-22?.

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

[4-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclooctatetraenyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-2-propan-2-yloctanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 2095.41 g/mol, XLogP of 10.62, 66 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[8-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclooctatetraenyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-2-propan-2-yloctanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-3-[5-[[6-hydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 123209005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).