3-[6-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-6-oxohexanoyl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxo-1-[2-[[2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]-3-azaspiro[5.5]undecane-9-carboxamide

C96H137N7O29 — CID 174303586

About 3-[6-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-6-oxohexanoyl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxo-1-[2-[[2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]-3-azaspiro[5.5]undecane-9-carboxamide

3-[6-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-6-oxohexanoyl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxo-1-[2-[[2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]-3-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 174303586) has the molecular formula C96H137N7O29 and a molecular weight of 1853.17 g/mol. Its IUPAC name is 3-[6-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-6-oxohexanoyl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxo-1-[2-[[2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]-3-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

• Compound Name: 3-[6-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-6-oxohexanoyl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxo-1-[2-[[2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]-3-azaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 174303586
• Molecular Formula: C96H137N7O29
• Molecular Weight: 1853.17 g/mol
• Exact Mass: 1851.95
• IUPAC Name: 3-[6-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-6-oxohexanoyl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxo-1-[2-[[2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]-3-azaspiro[5.5]undecane-9-carboxamide
• SMILES: C=Cc1ccccc1CN(C(=O)CCCCC(=O)N1CCC2(CCC(C(=O)NC(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NCCNC(=O)C3(O)Cc4c(O)c5c(c(O)c4C(OC4CC6C(OC7C(OC)OCCN67)C(C)O4)C3)C(=O)c3c(OC)cccc3C5=O)CC2)CC1)c1ccccc1CC
• InChI: InChI=1S/C96H137N7O29/c1-7-66-16-9-10-18-69(66)64-103(73-20-12-11-17-67(73)8-2)79(106)23-14-13-22-78(105)101-33-29-95(30-34-101)27-24-68(25-28-95)90(111)100-72(63-99-77(104)26-36-118-40-41-120-44-45-122-48-49-124-52-53-126-56-57-128-59-58-127-55-54-125-51-50-123-47-46-121-43-42-119-39-38-115-4)91(112)97-31-32-98-94(113)96(114)61-71-82(88(110)84-83(86(71)108)85(107)70-19-15-21-75(116-5)81(70)87(84)109)76(62-96)131-80-60-74-89(65(3)130-80)132-92-93(117-6)129-37-35-102(74)92/h7,9-12,15-21,65,68,72,74,76,80,89,92-93,108,110,114H,1,8,13-14,22-64H2,2-6H3,(H,97,112)(H,98,113)(H,99,104)(H,100,111)
• InChIKey: SXFLJQMFEHBJER-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 421.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 59
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1853.17
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-6-oxohexanoyl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxo-1-[2-[[2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]-3-azaspiro[5.5]undecane-9-carboxamide?

The IUPAC name of 3-[6-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-6-oxohexanoyl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxo-1-[2-[[2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]-3-azaspiro[5.5]undecane-9-carboxamide (CID 174303586) is 3-[6-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-6-oxohexanoyl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxo-1-[2-[[2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]-3-azaspiro[5.5]undecane-9-carboxamide.

What is the SMILES notation for 3-[6-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-6-oxohexanoyl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxo-1-[2-[[2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]-3-azaspiro[5.5]undecane-9-carboxamide?

The canonical SMILES for 3-[6-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-6-oxohexanoyl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxo-1-[2-[[2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]-3-azaspiro[5.5]undecane-9-carboxamide is C=Cc1ccccc1CN(C(=O)CCCCC(=O)N1CCC2(CCC(C(=O)NC(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NCCNC(=O)C3(O)Cc4c(O)c5c(c(O)c4C(OC4CC6C(OC7C(OC)OCCN67)C(C)O4)C3)C(=O)c3c(OC)cccc3C5=O)CC2)CC1)c1ccccc1CC.

What is the InChIKey of 3-[6-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-6-oxohexanoyl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxo-1-[2-[[2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]-3-azaspiro[5.5]undecane-9-carboxamide?

The InChIKey is SXFLJQMFEHBJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H137N7O29/c1-7-66-16-9-10-18-69(66)64-103(73-20-12-11-17-67(73)8-2)79(106)23-14-13-22-78(105)101-33-29-95(30-34-101)27-24-68(25-28-95)90(111)100-72(63-99-77(104)26-36-118-40-41-120-44-45-122-48-49-124-52-53-126-56-57-128-59-58-127-55-54-125-51-50-123-47-46-121-43-42-119-39-38-115-4)91(112)97-31-32-98-94(113)96(114)61-71-82(88(110)84-83(86(71)108)85(107)70-19-15-21-75(116-5)81(70)87(84)109)76(62-96)131-80-60-74-89(65(3)130-80)132-92-93(117-6)129-37-35-102(74)92/h7,9-12,15-21,65,68,72,74,76,80,89,92-93,108,110,114H,1,8,13-14,22-64H2,2-6H3,(H,97,112)(H,98,113)(H,99,104)(H,100,111).

What are the key properties of 3-[6-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-6-oxohexanoyl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxo-1-[2-[[2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]-3-azaspiro[5.5]undecane-9-carboxamide?

3-[6-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-6-oxohexanoyl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxo-1-[2-[[2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]-3-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 1853.17 g/mol, XLogP of 6.00, 59 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[N-[(2-ethenylphenyl)methyl]-2-ethylanilino]-6-oxohexanoyl]-N-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxo-1-[2-[[2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propan-2-yl]-3-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 174303586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).