(2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate

C29H38Br2N4O14 — CID 88899219

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate
SMILESCC(C)(Br)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)NC(CCC(=O)ON1C(=O)CCC1=O)C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C29H38Br2N4O14/c1-27(2,30)25(44)46-14-29(5,15-47-26(45)28(3,4)31)24(43)33-16(6-11-21(40)48-34-17(36)7-8-18(34)37)23(42)32-13-12-22(41)49-35-19(38)9-10-20(35)39/h16H,6-15H2,1-5H3,(H,32,42)(H,33,43)
InChIKeyOWQGRWUKLJHEED-UHFFFAOYSA-N
MW826.44 g/mol
LogP0.41
Rot. Bonds17

About (2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate (PubChem CID 88899219) has the molecular formula C29H38Br2N4O14 and a molecular weight of 826.44 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate
PubChem CID88899219
Molecular FormulaC29H38Br2N4O14
Molecular Weight826.44 g/mol
Exact Mass824.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate
SMILESCC(C)(Br)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)NC(CCC(=O)ON1C(=O)CCC1=O)C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C29H38Br2N4O14/c1-27(2,30)25(44)46-14-29(5,15-47-26(45)28(3,4)31)24(43)33-16(6-11-21(40)48-34-17(36)7-8-18(34)37)23(42)32-13-12-22(41)49-35-19(38)9-10-20(35)39/h16H,6-15H2,1-5H3,(H,32,42)(H,33,43)
InChIKeyOWQGRWUKLJHEED-UHFFFAOYSA-N
XLogP0.41
TPSA238.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.44
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 58193272
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558
(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-(methylamino)hexanoyl]amino]propanoate
CID 135254373
(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate
CID 135251395
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate
CID 166869188
CID 89330987
CID 89330987
(2,5-dioxopyrrolidin-1-yl) 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
CID 88961626
(2,5-dioxopyrrolidin-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate
CID 162190830
(2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate
CID 89119031
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,5,6-13C4)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,5,6-13C4,415N)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,6-13C3,1,4-15N2)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,5,6-13C3,415N)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate
CID 158941583
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 59709136

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate (CID 88899219) is (2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate is CC(C)(Br)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)NC(CCC(=O)ON1C(=O)CCC1=O)C(=O)NCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate?
The InChIKey is OWQGRWUKLJHEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Br2N4O14/c1-27(2,30)25(44)46-14-29(5,15-47-26(45)28(3,4)31)24(43)33-16(6-11-21(40)48-34-17(36)7-8-18(34)37)23(42)32-13-12-22(41)49-35-19(38)9-10-20(35)39/h16H,6-15H2,1-5H3,(H,32,42)(H,33,43).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate has a molecular weight of 826.44 g/mol, XLogP of 0.41, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate is sourced from PubChem (CID 88899219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).