[3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate

C85H84N4O20 — CID 166740512

IUPAC[3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate
SMILESC#Cc1ccc(NC(=O)CCCC(=O)OCC(O)COc2ccc3ccc(OCC(O)COC(=O)CCCC(=O)Nc4ccc(C#C)cc4)c(Cc4c(OCC(O)COC(=O)CCCC(=O)Nc5ccc(C#C)cc5)ccc5ccc(OCC(O)COC(=O)CCCC(=O)Nc6ccc(C#C)cc6)cc45)c3c2)cc1
InChIInChI=1S/C85H84N4O20/c1-5-56-21-33-62(34-22-56)86-78(94)13-9-17-82(98)106-52-66(90)48-102-70-41-29-60-31-43-76(104-50-68(92)54-108-84(100)19-11-15-80(96)88-64-37-25-58(7-3)26-38-64)74(72(60)45-70)47-75-73-46-71(103-49-67(91)53-107-83(99)18-10-14-79(95)87-63-35-23-57(6-2)24-36-63)42-30-61(73)32-44-77(75)105-51-69(93)55-109-85(101)20-12-16-81(97)89-65-39-27-59(8-4)28-40-65/h1-4,21-46,66-69,90-93H,9-20,47-55H2,(H,86,94)(H,87,95)(H,88,96)(H,89,97)
InChIKeyVBLAKUHUVXMPLU-UHFFFAOYSA-N
MW1481.61 g/mol
LogP9.88
Rot. Bonds42

About [3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate

[3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate (PubChem CID 166740512) has the molecular formula C85H84N4O20 and a molecular weight of 1481.61 g/mol. Its IUPAC name is [3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate.

Molecular Properties

Compound Name[3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate
PubChem CID166740512
Molecular FormulaC85H84N4O20
Molecular Weight1481.61 g/mol
Exact Mass1480.57
IUPAC Name[3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate
SMILESC#Cc1ccc(NC(=O)CCCC(=O)OCC(O)COc2ccc3ccc(OCC(O)COC(=O)CCCC(=O)Nc4ccc(C#C)cc4)c(Cc4c(OCC(O)COC(=O)CCCC(=O)Nc5ccc(C#C)cc5)ccc5ccc(OCC(O)COC(=O)CCCC(=O)Nc6ccc(C#C)cc6)cc45)c3c2)cc1
InChIInChI=1S/C85H84N4O20/c1-5-56-21-33-62(34-22-56)86-78(94)13-9-17-82(98)106-52-66(90)48-102-70-41-29-60-31-43-76(104-50-68(92)54-108-84(100)19-11-15-80(96)88-64-37-25-58(7-3)26-38-64)74(72(60)45-70)47-75-73-46-71(103-49-67(91)53-107-83(99)18-10-14-79(95)87-63-35-23-57(6-2)24-36-63)42-30-61(73)32-44-77(75)105-51-69(93)55-109-85(101)20-12-16-81(97)89-65-39-27-59(8-4)28-40-65/h1-4,21-46,66-69,90-93H,9-20,47-55H2,(H,86,94)(H,87,95)(H,88,96)(H,89,97)
InChIKeyVBLAKUHUVXMPLU-UHFFFAOYSA-N
XLogP9.88
TPSA339.44 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001481.61
LogP ≤ 59.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate with MolForge

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Related Compounds

[3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate
CID 130315555
[3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate
CID 135177841
N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide
CID 167646428
methyl 8-(4-ethynylanilino)-8-oxooctanoate
CID 156793808
11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide
CID 102075476
[2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate
CID 122693925
N-(4-ethynylphenyl)-4-[2-(2-hydroxyethoxy)ethoxy]butanamide
CID 162035650
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
CID 14472928
N-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]-3-methylsulfanylpropanamide
CID 10498811
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
CID 102180796
[3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium
CID 101121358
[3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium
CID 101214480

Frequently Asked Questions

What is the IUPAC name of [3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate?
The IUPAC name of [3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate (CID 166740512) is [3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate.
What is the SMILES notation for [3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate?
The canonical SMILES for [3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate is C#Cc1ccc(NC(=O)CCCC(=O)OCC(O)COc2ccc3ccc(OCC(O)COC(=O)CCCC(=O)Nc4ccc(C#C)cc4)c(Cc4c(OCC(O)COC(=O)CCCC(=O)Nc5ccc(C#C)cc5)ccc5ccc(OCC(O)COC(=O)CCCC(=O)Nc6ccc(C#C)cc6)cc45)c3c2)cc1.
What is the InChIKey of [3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate?
The InChIKey is VBLAKUHUVXMPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H84N4O20/c1-5-56-21-33-62(34-22-56)86-78(94)13-9-17-82(98)106-52-66(90)48-102-70-41-29-60-31-43-76(104-50-68(92)54-108-84(100)19-11-15-80(96)88-64-37-25-58(7-3)26-38-64)74(72(60)45-70)47-75-73-46-71(103-49-67(91)53-107-83(99)18-10-14-79(95)87-63-35-23-57(6-2)24-36-63)42-30-61(73)32-44-77(75)105-51-69(93)55-109-85(101)20-12-16-81(97)89-65-39-27-59(8-4)28-40-65/h1-4,21-46,66-69,90-93H,9-20,47-55H2,(H,86,94)(H,87,95)(H,88,96)(H,89,97).
What are the key properties of [3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate?
[3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate has a molecular weight of 1481.61 g/mol, XLogP of 9.88, 42 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-[[2,7-bis[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-1-yl]methyl]-7-[3-[5-(4-ethynylanilino)-5-oxopentanoyl]oxy-2-hydroxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 5-(4-ethynylanilino)-5-oxopentanoate is sourced from PubChem (CID 166740512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).