(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate

C26H40N6O14 — CID 134990772

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate (PubChem CID 134990772) has the molecular formula C26H40N6O14 and a molecular weight of 660.63 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate
• PubChem CID: 134990772
• Molecular Formula: C26H40N6O14
• Molecular Weight: 660.63 g/mol
• Exact Mass: 660.26
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate
• SMILES: CC(=O)N[C@@H]1[C@@H](O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](C)C(=O)ON2C(=O)CCC2=O)C(N)=O)[C@H](O)[C@@H](CO)O[C@@H]1O
• InChI: InChI=1S/C26H40N6O14/c1-10(29-24(41)12(3)44-21-19(30-13(4)34)26(43)45-15(9-33)20(21)38)23(40)31-14(22(27)39)5-6-16(35)28-11(2)25(42)46-32-17(36)7-8-18(32)37/h10-12,14-15,19-21,26,33,38,43H,5-9H2,1-4H3,(H2,27,39)(H,28,35)(H,29,41)(H,30,34)(H,31,40)/t10-,11-,12-,14+,15+,19+,20+,21+,26-/m0/s1
• InChIKey: LNPAERLIRAFVGU-UBYVZMSLSA-N
• XLogP: -5.30
• TPSA: 302.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	-5.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate (CID 134990772) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate is CC(=O)N[C@@H]1[C@@H](O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](C)C(=O)ON2C(=O)CCC2=O)C(N)=O)[C@H](O)[C@@H](CO)O[C@@H]1O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate?

The InChIKey is LNPAERLIRAFVGU-UBYVZMSLSA-N. The full InChI is InChI=1S/C26H40N6O14/c1-10(29-24(41)12(3)44-21-19(30-13(4)34)26(43)45-15(9-33)20(21)38)23(40)31-14(22(27)39)5-6-16(35)28-11(2)25(42)46-32-17(36)7-8-18(32)37/h10-12,14-15,19-21,26,33,38,43H,5-9H2,1-4H3,(H2,27,39)(H,28,35)(H,29,41)(H,30,34)(H,31,40)/t10-,11-,12-,14+,15+,19+,20+,21+,26-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate?

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate has a molecular weight of 660.63 g/mol, XLogP of -5.30, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate is sourced from PubChem (CID 134990772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).