(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate

C19H23N7O8 — CID 44548119

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
SMILES[N-]=[N+]=NCC(=O)NCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H23N7O8/c20-24-22-11-14(28)21-9-2-1-3-12(19(33)34-26-17(31)6-7-18(26)32)23-13(27)8-10-25-15(29)4-5-16(25)30/h4-5,12H,1-3,6-11H2,(H,21,28)(H,23,27)/t12-/m0/s1
InChIKeyDUJPGNGCGFZQHK-LBPRGKRZSA-N
MW477.43 g/mol
LogP-1.01
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate (PubChem CID 44548119) has the molecular formula C19H23N7O8 and a molecular weight of 477.43 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
PubChem CID44548119
Molecular FormulaC19H23N7O8
Molecular Weight477.43 g/mol
Exact Mass477.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
SMILES[N-]=[N+]=NCC(=O)NCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H23N7O8/c20-24-22-11-14(28)21-9-2-1-3-12(19(33)34-26-17(31)6-7-18(26)32)23-13(27)8-10-25-15(29)4-5-16(25)30/h4-5,12H,1-3,6-11H2,(H,21,28)(H,23,27)/t12-/m0/s1
InChIKeyDUJPGNGCGFZQHK-LBPRGKRZSA-N
XLogP-1.01
TPSA208.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate with MolForge

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Related Compounds

N-Succinimidyl 6-(3-Maleimidopropionamido) Hexanoate
CID 4170355
(2,5-Dioxopyrrolidin-1-yl) 7-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]heptanoate
CID 20779687
(2,5-Dioxopyrrolidin-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
CID 23082419
2-(2,5-Dioxopyrrolidin-1-yl)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 23500475
(2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 59248166
6-[(2-Azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 72243595
(2,5-Dioxopyrrolidin-1-yl) 6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
CID 75048092
(2,5-dioxopyrrolidin-1-yl) 6-[[(2R)-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]hexanoate
CID 87255867
[[2-(2,5-Dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoyl]amino] hexanoate
CID 87735328
LC-Smph
CID 88583227
(2,5-Dioxopyrrolidin-1-yl) 5-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoate
CID 88856002
MC-Val-Ala-NHS ester
CID 121412821

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate (CID 44548119) is (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate is [N-]=[N+]=NCC(=O)NCCCC[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)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
The InChIKey is DUJPGNGCGFZQHK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H23N7O8/c20-24-22-11-14(28)21-9-2-1-3-12(19(33)34-26-17(31)6-7-18(26)32)23-13(27)8-10-25-15(29)4-5-16(25)30/h4-5,12H,1-3,6-11H2,(H,21,28)(H,23,27)/t12-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate has a molecular weight of 477.43 g/mol, XLogP of -1.01, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(2-azidoacetyl)amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate is sourced from PubChem (CID 44548119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).