sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate

C41H77N4NaO8 — CID 153428513

IUPACsodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate
SMILESCNCCCOCCOCCOCCCNC(=O)C(CCC(=O)[O-])NC(=O)C1CCCN1C(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.[Na+]
InChIInChI=1S/C41H78N4O8.Na/c1-32(2)13-7-14-33(3)15-8-16-34(4)17-9-18-35(5)31-38(46)45-24-10-19-37(45)41(50)44-36(20-21-39(47)48)40(49)43-23-12-26-52-28-30-53-29-27-51-25-11-22-42-6;/h32-37,42H,7-31H2,1-6H3,(H,43,49)(H,44,50)(H,47,48);/q;+1/p-1
InChIKeyULUXNNYWTYUFFU-UHFFFAOYSA-M
MW777.08 g/mol
LogP1.63
Rot. Bonds34

About sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate

sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate (PubChem CID 153428513) has the molecular formula C41H77N4NaO8 and a molecular weight of 777.08 g/mol. Its IUPAC name is sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namesodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate
PubChem CID153428513
Molecular FormulaC41H77N4NaO8
Molecular Weight777.08 g/mol
Exact Mass776.56
IUPAC Namesodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate
SMILESCNCCCOCCOCCOCCCNC(=O)C(CCC(=O)[O-])NC(=O)C1CCCN1C(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.[Na+]
InChIInChI=1S/C41H78N4O8.Na/c1-32(2)13-7-14-33(3)15-8-16-34(4)17-9-18-35(5)31-38(46)45-24-10-19-37(45)41(50)44-36(20-21-39(47)48)40(49)43-23-12-26-52-28-30-53-29-27-51-25-11-22-42-6;/h32-37,42H,7-31H2,1-6H3,(H,43,49)(H,44,50)(H,47,48);/q;+1/p-1
InChIKeyULUXNNYWTYUFFU-UHFFFAOYSA-M
XLogP1.63
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500777.08
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate
CID 153428515
N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide
CID 139473593
5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 149390976
4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
CID 139473492
N-methyl-1-[4-(methylamino)butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119736624
4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid
CID 139482149
N-[6-oxo-5-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]heptyl]-1-tetradecanoylpyrrolidine-2-carboxamide
CID 152904698
N-methyl-1-[1-[4-(methylamino)butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 155261104
(2S)-2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175872211
N-ethyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170386383
1-acetyl-N-[3-[2-[2-[3-(ethynylamino)propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide
CID 135214600
(4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 121419478

Frequently Asked Questions

What is the IUPAC name of sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate?
The IUPAC name of sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate (CID 153428513) is sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate.
What is the SMILES notation for sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate?
The canonical SMILES for sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate is CNCCCOCCOCCOCCCNC(=O)C(CCC(=O)[O-])NC(=O)C1CCCN1C(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.[Na+].
What is the InChIKey of sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate?
The InChIKey is ULUXNNYWTYUFFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H78N4O8.Na/c1-32(2)13-7-14-33(3)15-8-16-34(4)17-9-18-35(5)31-38(46)45-24-10-19-37(45)41(50)44-36(20-21-39(47)48)40(49)43-23-12-26-52-28-30-53-29-27-51-25-11-22-42-6;/h32-37,42H,7-31H2,1-6H3,(H,43,49)(H,44,50)(H,47,48);/q;+1/p-1.
What are the key properties of sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate?
sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate has a molecular weight of 777.08 g/mol, XLogP of 1.63, 34 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate is sourced from PubChem (CID 153428513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).