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

C22H22N4O12 — CID 118491581

IUPAC4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C(=O)CCN1C(=O)C=CC1=O)N(C(=O)CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C22H22N4O12/c27-13-1-2-14(28)23(13)11-9-19(33)25(17(31)5-7-21(35)36)26(18(32)6-8-22(37)38)20(34)10-12-24-15(29)3-4-16(24)30/h1-4H,5-12H2,(H,35,36)(H,37,38)
InChIKeyKCRPVOJRKCPFRI-UHFFFAOYSA-N
MW534.43 g/mol
LogP-2.03
Rot. Bonds12

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

4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 118491581) has the molecular formula C22H22N4O12 and a molecular weight of 534.43 g/mol. Its IUPAC name is 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
PubChem CID118491581
Molecular FormulaC22H22N4O12
Molecular Weight534.43 g/mol
Exact Mass534.12
IUPAC Name4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C(=O)CCN1C(=O)C=CC1=O)N(C(=O)CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C22H22N4O12/c27-13-1-2-14(28)23(13)11-9-19(33)25(17(31)5-7-21(35)36)26(18(32)6-8-22(37)38)20(34)10-12-24-15(29)3-4-16(24)30/h1-4H,5-12H2,(H,35,36)(H,37,38)
InChIKeyKCRPVOJRKCPFRI-UHFFFAOYSA-N
XLogP-2.03
TPSA224.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.43
LogP ≤ 5-2.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid (CID 118491581) is 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-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-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(C(=O)CCN1C(=O)C=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-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is KCRPVOJRKCPFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O12/c27-13-1-2-14(28)23(13)11-9-19(33)25(17(31)5-7-21(35)36)26(18(32)6-8-22(37)38)20(34)10-12-24-15(29)3-4-16(24)30/h1-4H,5-12H2,(H,35,36)(H,37,38).
What are the key properties of 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid?
4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 534.43 g/mol, XLogP of -2.03, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118491581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).