4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid

C22H24N4O11 — CID 130268644

IUPAC4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C(=O)CCN1CC=CC1=O)N(C(=O)CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C22H24N4O11/c27-14-2-1-11-23(14)12-9-19(32)25(17(30)5-7-21(34)35)26(18(31)6-8-22(36)37)20(33)10-13-24-15(28)3-4-16(24)29/h1-4H,5-13H2,(H,34,35)(H,36,37)
InChIKeyCWHPPAFTKWPPFX-UHFFFAOYSA-N
MW520.45 g/mol
LogP-1.55
Rot. Bonds12

About 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid

4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 130268644) has the molecular formula C22H24N4O11 and a molecular weight of 520.45 g/mol. Its IUPAC name is 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
PubChem CID130268644
Molecular FormulaC22H24N4O11
Molecular Weight520.45 g/mol
Exact Mass520.14
IUPAC Name4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C(=O)CCN1CC=CC1=O)N(C(=O)CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C22H24N4O11/c27-14-2-1-11-23(14)12-9-19(32)25(17(30)5-7-21(34)35)26(18(31)6-8-22(36)37)20(33)10-13-24-15(28)3-4-16(24)29/h1-4H,5-13H2,(H,34,35)(H,36,37)
InChIKeyCWHPPAFTKWPPFX-UHFFFAOYSA-N
XLogP-1.55
TPSA207.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[Bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 77106255
3-[[2-Carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
CID 118483293
4-[[3-Carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
CID 118491581
4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
CID 130246133
4-[3-Aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid
CID 130269261
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 157083856
CID 157679945
CID 157679945
4-[4-(2,5-Dioxopyrrol-1-yl)butyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 167360810
4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 169683107

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid (CID 130268644) is 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(C(=O)CCN1CC=CC1=O)N(C(=O)CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is CWHPPAFTKWPPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O11/c27-14-2-1-11-23(14)12-9-19(32)25(17(30)5-7-21(34)35)26(18(31)6-8-22(36)37)20(33)10-13-24-15(28)3-4-16(24)29/h1-4H,5-13H2,(H,34,35)(H,36,37).
What are the key properties of 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid?
4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 520.45 g/mol, XLogP of -1.55, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130268644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).