bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate

C29H45N3O9 — CID 174768500

IUPACbis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C29H45N3O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(33)30-22(29(39)41-32-26(36)19-20-27(32)37)16-21-28(38)40-31-24(34)17-18-25(31)35/h22H,2-21H2,1H3,(H,30,33)/t22-/m0/s1
InChIKeyOUSSOHYNNRMAMV-QFIPXVFZSA-N
MW579.69 g/mol
LogP3.95
Rot. Bonds21

About bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate

bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate (PubChem CID 174768500) has the molecular formula C29H45N3O9 and a molecular weight of 579.69 g/mol. Its IUPAC name is bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate.

Molecular Properties

Compound Namebis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
PubChem CID174768500
Molecular FormulaC29H45N3O9
Molecular Weight579.69 g/mol
Exact Mass579.32
IUPAC Namebis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C29H45N3O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(33)30-22(29(39)41-32-26(36)19-20-27(32)37)16-21-28(38)40-31-24(34)17-18-25(31)35/h22H,2-21H2,1H3,(H,30,33)/t22-/m0/s1
InChIKeyOUSSOHYNNRMAMV-QFIPXVFZSA-N
XLogP3.95
TPSA156.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid
CID 170653243
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
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 129055813
(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
CID 175137846
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
(2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid
CID 10321083
(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate
CID 6443861
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate
CID 142732287

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate?
The IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate (CID 174768500) is bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate.
What is the SMILES notation for bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate?
The canonical SMILES for bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate?
The InChIKey is OUSSOHYNNRMAMV-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H45N3O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(33)30-22(29(39)41-32-26(36)19-20-27(32)37)16-21-28(38)40-31-24(34)17-18-25(31)35/h22H,2-21H2,1H3,(H,30,33)/t22-/m0/s1.
What are the key properties of bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate?
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate has a molecular weight of 579.69 g/mol, XLogP of 3.95, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate is sourced from PubChem (CID 174768500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).