(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid

C25H40N2O9 — CID 175137846

IUPAC(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C25H40N2O9/c28-20(26-19(25(34)35)15-18-23(31)32)13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(33)36-27-21(29)16-17-22(27)30/h19H,1-18H2,(H,26,28)(H,31,32)(H,34,35)/t19-/m0/s1
InChIKeyQDQUVTULCFFFSA-IBGZPJMESA-N
MW512.60 g/mol
LogP3.49
Rot. Bonds21

About (2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid

(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid (PubChem CID 175137846) has the molecular formula C25H40N2O9 and a molecular weight of 512.60 g/mol. Its IUPAC name is (2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
PubChem CID175137846
Molecular FormulaC25H40N2O9
Molecular Weight512.60 g/mol
Exact Mass512.27
IUPAC Name(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C25H40N2O9/c28-20(26-19(25(34)35)15-18-23(31)32)13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(33)36-27-21(29)16-17-22(27)30/h19H,1-18H2,(H,26,28)(H,31,32)(H,34,35)/t19-/m0/s1
InChIKeyQDQUVTULCFFFSA-IBGZPJMESA-N
XLogP3.49
TPSA167.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid
CID 170653243
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
16-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 76780539
16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 58419209
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 174768500
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate
CID 142732287
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate
CID 89032054
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
CID 167646043
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 129055813
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid (CID 175137846) is (2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid?
The InChIKey is QDQUVTULCFFFSA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H40N2O9/c28-20(26-19(25(34)35)15-18-23(31)32)13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(33)36-27-21(29)16-17-22(27)30/h19H,1-18H2,(H,26,28)(H,31,32)(H,34,35)/t19-/m0/s1.
What are the key properties of (2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid?
(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid has a molecular weight of 512.60 g/mol, XLogP of 3.49, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid is sourced from PubChem (CID 175137846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).