(2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate

C22H30N4O8 — CID 175170577

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate
SMILESCC(NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H30N4O8/c1-13(2)20(21(32)23-14(3)22(33)34-26-18(30)10-11-19(26)31)24-15(27)7-5-4-6-12-25-16(28)8-9-17(25)29/h8-9,13-14,20H,4-7,10-12H2,1-3H3,(H,23,32)(H,24,27)
InChIKeyNAPROGZILYBSEW-UHFFFAOYSA-N
MW478.50 g/mol
LogP-0.28
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate

(2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate (PubChem CID 175170577) has the molecular formula C22H30N4O8 and a molecular weight of 478.50 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate
PubChem CID175170577
Molecular FormulaC22H30N4O8
Molecular Weight478.50 g/mol
Exact Mass478.21
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate
SMILESCC(NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H30N4O8/c1-13(2)20(21(32)23-14(3)22(33)34-26-18(30)10-11-19(26)31)24-15(27)7-5-4-6-12-25-16(28)8-9-17(25)29/h8-9,13-14,20H,4-7,10-12H2,1-3H3,(H,23,32)(H,24,27)
InChIKeyNAPROGZILYBSEW-UHFFFAOYSA-N
XLogP-0.28
TPSA159.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate (CID 175170577) is (2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate is CC(NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate?
The InChIKey is NAPROGZILYBSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O8/c1-13(2)20(21(32)23-14(3)22(33)34-26-18(30)10-11-19(26)31)24-15(27)7-5-4-6-12-25-16(28)8-9-17(25)29/h8-9,13-14,20H,4-7,10-12H2,1-3H3,(H,23,32)(H,24,27).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate has a molecular weight of 478.50 g/mol, XLogP of -0.28, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 175170577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).