(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate

C17H21N5O8 — CID 146434372

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate
SMILESC#CC(=O)NC(NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H21N5O8/c1-5-11(24)21-14(20-10(4)23)16(28)18-8(2)15(27)19-9(3)17(29)30-22-12(25)6-7-13(22)26/h1,8-9,14H,6-7H2,2-4H3,(H,18,28)(H,19,27)(H,20,23)(H,21,24)/t8-,9-,14?/m0/s1
InChIKeyBFKUGAPBSHEJGP-SURUFBRLSA-N
MW423.38 g/mol
LogP-3.19
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate (PubChem CID 146434372) has the molecular formula C17H21N5O8 and a molecular weight of 423.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate
PubChem CID146434372
Molecular FormulaC17H21N5O8
Molecular Weight423.38 g/mol
Exact Mass423.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate
SMILESC#CC(=O)NC(NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H21N5O8/c1-5-11(24)21-14(20-10(4)23)16(28)18-8(2)15(27)19-9(3)17(29)30-22-12(25)6-7-13(22)26/h1,8-9,14H,6-7H2,2-4H3,(H,18,28)(H,19,27)(H,20,23)(H,21,24)/t8-,9-,14?/m0/s1
InChIKeyBFKUGAPBSHEJGP-SURUFBRLSA-N
XLogP-3.19
TPSA180.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 5-3.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate (CID 146434372) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate is C#CC(=O)NC(NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate?
The InChIKey is BFKUGAPBSHEJGP-SURUFBRLSA-N. The full InChI is InChI=1S/C17H21N5O8/c1-5-11(24)21-14(20-10(4)23)16(28)18-8(2)15(27)19-9(3)17(29)30-22-12(25)6-7-13(22)26/h1,8-9,14H,6-7H2,2-4H3,(H,18,28)(H,19,27)(H,20,23)(H,21,24)/t8-,9-,14?/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate has a molecular weight of 423.38 g/mol, XLogP of -3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[2-acetamido-2-(prop-2-ynoylamino)acetyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 146434372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).