[4-[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[6,11-dihydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-9-methyl-12-oxo-6,6a,7,8-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C108H158N12O31 — CID 123893086

About [4-[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[6,11-dihydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-9-methyl-12-oxo-6,6a,7,8-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[6,11-dihydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-9-methyl-12-oxo-6,6a,7,8-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 123893086) has the molecular formula C108H158N12O31 and a molecular weight of 2120.50 g/mol. Its IUPAC name is [4-[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[6,11-dihydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-9-methyl-12-oxo-6,6a,7,8-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[6,11-dihydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-9-methyl-12-oxo-6,6a,7,8-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 123893086
• Molecular Formula: C108H158N12O31
• Molecular Weight: 2120.50 g/mol
• Exact Mass: 2119.12
• IUPAC Name: [4-[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[6,11-dihydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-9-methyl-12-oxo-6,6a,7,8-tetrahydropyrido[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)CCC4C(O)N5C(=O)OCc4ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCn5c(O)cc(C6CCCCCCCCC6)c5O)C(C)C)cc4)c(OC)cc3C(O)N3C=C(C)CC3C2O)cc1)C(C)C
• InChI: InChI=1S/C108H158N12O31/c1-70(2)96(114-93(122)35-41-139-45-44-136-9)100(127)110-74(7)98(125)113-80-31-27-77(28-32-80)69-151-108(135)120-86-65-91(89(138-11)62-83(86)104(131)118-67-73(6)60-87(118)106(120)133)149-40-21-17-20-39-148-90-64-85-82(61-88(90)137-10)103(130)117-66-72(5)24-33-84(117)105(132)119(85)107(134)150-68-76-25-29-79(30-26-76)112-99(126)75(8)111-101(128)97(71(3)4)115-94(123)36-42-140-46-48-142-50-52-144-54-56-146-58-59-147-57-55-145-53-51-143-49-47-141-43-37-109-92(121)34-38-116-95(124)63-81(102(116)129)78-22-18-15-13-12-14-16-19-23-78/h25-32,61-67,70-71,74-75,78,84,87,96-97,104-106,124,129,131-133H,12-24,33-60,68-69H2,1-11H3,(H,109,121)(H,110,127)(H,111,128)(H,112,126)(H,113,125)(H,114,122)(H,115,123)
• InChIKey: KPIVCYHUMSIPPJ-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 521.63 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 63
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2120.50
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[6,11-dihydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-9-methyl-12-oxo-6,6a,7,8-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[6,11-dihydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-9-methyl-12-oxo-6,6a,7,8-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 123893086) is [4-[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[6,11-dihydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-9-methyl-12-oxo-6,6a,7,8-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[6,11-dihydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-9-methyl-12-oxo-6,6a,7,8-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[6,11-dihydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-9-methyl-12-oxo-6,6a,7,8-tetrahydropyrido[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)CCC4C(O)N5C(=O)OCc4ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCn5c(O)cc(C6CCCCCCCCC6)c5O)C(C)C)cc4)c(OC)cc3C(O)N3C=C(C)CC3C2O)cc1)C(C)C.

What is the InChIKey of [4-[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[6,11-dihydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-9-methyl-12-oxo-6,6a,7,8-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is KPIVCYHUMSIPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H158N12O31/c1-70(2)96(114-93(122)35-41-139-45-44-136-9)100(127)110-74(7)98(125)113-80-31-27-77(28-32-80)69-151-108(135)120-86-65-91(89(138-11)62-83(86)104(131)118-67-73(6)60-87(118)106(120)133)149-40-21-17-20-39-148-90-64-85-82(61-88(90)137-10)103(130)117-66-72(5)24-33-84(117)105(132)119(85)107(134)150-68-76-25-29-79(30-26-76)112-99(126)75(8)111-101(128)97(71(3)4)115-94(123)36-42-140-46-48-142-50-52-144-54-56-146-58-59-147-57-55-145-53-51-143-49-47-141-43-37-109-92(121)34-38-116-95(124)63-81(102(116)129)78-22-18-15-13-12-14-16-19-23-78/h25-32,61-67,70-71,74-75,78,84,87,96-97,104-106,124,129,131-133H,12-24,33-60,68-69H2,1-11H3,(H,109,121)(H,110,127)(H,111,128)(H,112,126)(H,113,125)(H,114,122)(H,115,123).

What are the key properties of [4-[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[6,11-dihydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-9-methyl-12-oxo-6,6a,7,8-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[6,11-dihydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-9-methyl-12-oxo-6,6a,7,8-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 2120.50 g/mol, XLogP of 10.53, 63 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cyclodecyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[6,11-dihydroxy-2-methoxy-5-[[4-[2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-9-methyl-12-oxo-6,6a,7,8-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 123893086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).