5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid

C27H50N4O5 — CID 149390976

IUPAC5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid
SMILESCCCCCCCCCCCCCC(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NCCNC
InChIInChI=1S/C27H50N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-16-24(32)31-21-14-15-23(31)27(36)30-22(17-18-25(33)34)26(35)29-20-19-28-2/h22-23,28H,3-21H2,1-2H3,(H,29,35)(H,30,36)(H,33,34)
InChIKeySFEUPZVSRSVLTP-UHFFFAOYSA-N
MW510.72 g/mol
LogP3.36
Rot. Bonds21

About 5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid

5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid (PubChem CID 149390976) has the molecular formula C27H50N4O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is 5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid
PubChem CID149390976
Molecular FormulaC27H50N4O5
Molecular Weight510.72 g/mol
Exact Mass510.38
IUPAC Name5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid
SMILESCCCCCCCCCCCCCC(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NCCNC
InChIInChI=1S/C27H50N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-16-24(32)31-21-14-15-23(31)27(36)30-22(17-18-25(33)34)26(35)29-20-19-28-2/h22-23,28H,3-21H2,1-2H3,(H,29,35)(H,30,36)(H,33,34)
InChIKeySFEUPZVSRSVLTP-UHFFFAOYSA-N
XLogP3.36
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.72
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[6-oxo-5-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]heptyl]-1-tetradecanoylpyrrolidine-2-carboxamide
CID 152904698
3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 59065092
4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 177401616
(2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 142945754
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
(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 175706142
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 11714019
N-(3-aminopropyl)-1-nonanoylpyrrolidine-2-carboxamide
CID 23503481
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
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
1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide
CID 135214825

Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid?
The IUPAC name of 5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid (CID 149390976) is 5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for 5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid is CCCCCCCCCCCCCC(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NCCNC.
What is the InChIKey of 5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid?
The InChIKey is SFEUPZVSRSVLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-16-24(32)31-21-14-15-23(31)27(36)30-22(17-18-25(33)34)26(35)29-20-19-28-2/h22-23,28H,3-21H2,1-2H3,(H,29,35)(H,30,36)(H,33,34).
What are the key properties of 5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid?
5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid has a molecular weight of 510.72 g/mol, XLogP of 3.36, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 149390976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).