3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C45H59ClN4O12 — CID 177028494

IUPAC3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCC1=C2C(=Nc3ccc(OCc4ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCC(=O)O)C(C)C)cc4)cc3C2(C)C)C=C(Cl)C1=O
InChIInChI=1S/C45H59ClN4O12/c1-6-33-41-37(26-35(46)43(33)55)49-36-12-11-32(25-34(36)45(41,4)5)62-28-30-7-9-31(10-8-30)48-39(52)27-47-44(56)42(29(2)3)50-38(51)13-15-57-17-19-59-21-23-61-24-22-60-20-18-58-16-14-40(53)54/h7-12,25-26,29,42H,6,13-24,27-28H2,1-5H3,(H,47,56)(H,48,52)(H,50,51)(H,53,54)
InChIKeyWYADTAWKFIHFIO-UHFFFAOYSA-N
MW883.44 g/mol
LogP5.18
Rot. Bonds28

About 3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 177028494) has the molecular formula C45H59ClN4O12 and a molecular weight of 883.44 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID177028494
Molecular FormulaC45H59ClN4O12
Molecular Weight883.44 g/mol
Exact Mass882.38
IUPAC Name3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCC1=C2C(=Nc3ccc(OCc4ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCC(=O)O)C(C)C)cc4)cc3C2(C)C)C=C(Cl)C1=O
InChIInChI=1S/C45H59ClN4O12/c1-6-33-41-37(26-35(46)43(33)55)49-36-12-11-32(25-34(36)45(41,4)5)62-28-30-7-9-31(10-8-30)48-39(52)27-47-44(56)42(29(2)3)50-38(51)13-15-57-17-19-59-21-23-61-24-22-60-20-18-58-16-14-40(53)54/h7-12,25-26,29,42H,6,13-24,27-28H2,1-5H3,(H,47,56)(H,48,52)(H,50,51)(H,53,54)
InChIKeyWYADTAWKFIHFIO-UHFFFAOYSA-N
XLogP5.18
TPSA209.41 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.44
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid
CID 171804430
CID 177226802
CID 177226802
[4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane
CID 177358892
N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide
CID 178093759
[4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 156509792
CID 174087329
CID 174087329
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635
[4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate
CID 170406539
5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 171804510
[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate
CID 138527297
[4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 178169109

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 177028494) is 3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CCC1=C2C(=Nc3ccc(OCc4ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCC(=O)O)C(C)C)cc4)cc3C2(C)C)C=C(Cl)C1=O.
What is the InChIKey of 3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is WYADTAWKFIHFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59ClN4O12/c1-6-33-41-37(26-35(46)43(33)55)49-36-12-11-32(25-34(36)45(41,4)5)62-28-30-7-9-31(10-8-30)48-39(52)27-47-44(56)42(29(2)3)50-38(51)13-15-57-17-19-59-21-23-61-24-22-60-20-18-58-16-14-40(53)54/h7-12,25-26,29,42H,6,13-24,27-28H2,1-5H3,(H,47,56)(H,48,52)(H,50,51)(H,53,54).
What are the key properties of 3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 883.44 g/mol, XLogP of 5.18, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[3-[[1-[[2-[4-[(6-chloro-8-ethyl-9,9-dimethyl-7-oxoacridin-2-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 177028494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).