(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate

C16H15N3O7 — CID 59248170

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate
SMILESC#CC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H15N3O7/c1-2-3-10(16(25)26-19-14(23)6-7-15(19)24)17-11(20)8-9-18-12(21)4-5-13(18)22/h1,4-5,10H,3,6-9H2,(H,17,20)/t10-/m0/s1
InChIKeyJNWBZUUEFJRSJC-JTQLQIEISA-N
MW361.31 g/mol
LogP-1.58
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate (PubChem CID 59248170) has the molecular formula C16H15N3O7 and a molecular weight of 361.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate
PubChem CID59248170
Molecular FormulaC16H15N3O7
Molecular Weight361.31 g/mol
Exact Mass361.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate
SMILESC#CC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H15N3O7/c1-2-3-10(16(25)26-19-14(23)6-7-15(19)24)17-11(20)8-9-18-12(21)4-5-13(18)22/h1,4-5,10H,3,6-9H2,(H,17,20)/t10-/m0/s1
InChIKeyJNWBZUUEFJRSJC-JTQLQIEISA-N
XLogP-1.58
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate
CID 23166843
(2,5-Dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate
CID 72243599
(2,5-Dioxopyrrolidin-1-yl) 2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]propylamino]acetate
CID 126697736
(2,5-dioxopyrrolidin-1-yl) (2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoate
CID 142465020
[3-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]-2,5-dioxopyrrolidin-1-yl] acetate
CID 155215903
(2,5-Dioxopyrrolidin-1-yl) 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetate
CID 155444715
(2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid
CID 159919530
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoate
CID 163282820
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-3-(2-tritioethylamino)propanoate
CID 167537197
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]but-3-ynoate
CID 169683644
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]butanoate
CID 170072575

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate (CID 59248170) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate is C#CC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate?
The InChIKey is JNWBZUUEFJRSJC-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15N3O7/c1-2-3-10(16(25)26-19-14(23)6-7-15(19)24)17-11(20)8-9-18-12(21)4-5-13(18)22/h1,4-5,10H,3,6-9H2,(H,17,20)/t10-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate has a molecular weight of 361.31 g/mol, XLogP of -1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate is sourced from PubChem (CID 59248170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).