bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

C19H25N3O10 — CID 59709136

IUPACbis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCC(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H25N3O10/c1-19(2,3)30-18(29)20-11(17(28)32-22-14(25)9-10-15(22)26)5-4-6-16(27)31-21-12(23)7-8-13(21)24/h11H,4-10H2,1-3H3,(H,20,29)/t11-/m0/s1
InChIKeyIQRGNDCLPKHTMI-NSHDSACASA-N
MW455.42 g/mol
LogP0.26
Rot. Bonds8

About bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (PubChem CID 59709136) has the molecular formula C19H25N3O10 and a molecular weight of 455.42 g/mol. Its IUPAC name is bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.

Molecular Properties

Compound Namebis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
PubChem CID59709136
Molecular FormulaC19H25N3O10
Molecular Weight455.42 g/mol
Exact Mass455.15
IUPAC Namebis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCC(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H25N3O10/c1-19(2,3)30-18(29)20-11(17(28)32-22-14(25)9-10-15(22)26)5-4-6-16(27)31-21-12(23)7-8-13(21)24/h11H,4-10H2,1-3H3,(H,20,29)/t11-/m0/s1
InChIKeyIQRGNDCLPKHTMI-NSHDSACASA-N
XLogP0.26
TPSA165.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 98540767
(2,5-dioxopyrrolidin-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate
CID 162190830
(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 140607704
(2,5-dioxopyrrolidin-1-yl) (2R)-3-[[(2R)-3-(2,5-dioxopyrrolidin-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 99647968
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558
(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122683630
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoate
CID 58668212
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate
CID 166869188
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(octanoylamino)pentanedioate
CID 87094380
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(hexadecanoylamino)pentanedioate
CID 87093561
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (CID 59709136) is bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.
What is the SMILES notation for bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The canonical SMILES for bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is CC(C)(C)OC(=O)N[C@@H](CCCC(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The InChIKey is IQRGNDCLPKHTMI-NSHDSACASA-N. The full InChI is InChI=1S/C19H25N3O10/c1-19(2,3)30-18(29)20-11(17(28)32-22-14(25)9-10-15(22)26)5-4-6-16(27)31-21-12(23)7-8-13(21)24/h11H,4-10H2,1-3H3,(H,20,29)/t11-/m0/s1.
What are the key properties of bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate has a molecular weight of 455.42 g/mol, XLogP of 0.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is sourced from PubChem (CID 59709136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).