(2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate

C23H31N3O8 — CID 147619026

IUPAC(2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H31N3O8/c1-14(2)22(16(27)13-15(3)23(33)34-26-20(31)10-11-21(26)32)24-17(28)7-5-4-6-12-25-18(29)8-9-19(25)30/h8-9,14-15,22H,4-7,10-13H2,1-3H3,(H,24,28)/t15-,22+/m1/s1
InChIKeyGDMNVRXAIXFZIG-QRQCRPRQSA-N
MW477.51 g/mol
LogP0.82
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate

(2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate (PubChem CID 147619026) has the molecular formula C23H31N3O8 and a molecular weight of 477.51 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate
PubChem CID147619026
Molecular FormulaC23H31N3O8
Molecular Weight477.51 g/mol
Exact Mass477.21
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H31N3O8/c1-14(2)22(16(27)13-15(3)23(33)34-26-20(31)10-11-21(26)32)24-17(28)7-5-4-6-12-25-18(29)8-9-19(25)30/h8-9,14-15,22H,4-7,10-13H2,1-3H3,(H,24,28)/t15-,22+/m1/s1
InChIKeyGDMNVRXAIXFZIG-QRQCRPRQSA-N
XLogP0.82
TPSA147.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 50.82
H-Bond Donors ≤ 51
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) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate (CID 147619026) is (2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate?
The InChIKey is GDMNVRXAIXFZIG-QRQCRPRQSA-N. The full InChI is InChI=1S/C23H31N3O8/c1-14(2)22(16(27)13-15(3)23(33)34-26-20(31)10-11-21(26)32)24-17(28)7-5-4-6-12-25-18(29)8-9-19(25)30/h8-9,14-15,22H,4-7,10-13H2,1-3H3,(H,24,28)/t15-,22+/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate?
(2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate has a molecular weight of 477.51 g/mol, XLogP of 0.82, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate is sourced from PubChem (CID 147619026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).