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

C27H44N6O13 — CID 88694477

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoyl]amino]propanoate
SMILESCCC(N)C(=O)N[C@H](CCC(=O)N(CC(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)[C@@H](C)C(=O)ON1C(=O)CCC1=O)C(N)=O
InChIInChI=1S/C27H44N6O13/c1-5-15(28)25(41)31-16(24(29)40)6-7-18(36)32(13(3)26(42)46-33-19(37)8-9-20(33)38)10-12(2)44-23-21(30-14(4)35)27(43)45-17(11-34)22(23)39/h12-13,15-17,21-23,27,34,39,43H,5-11,28H2,1-4H3,(H2,29,40)(H,30,35)(H,31,41)/t12?,13-,15?,16+,17+,21+,22+,23+,27-/m0/s1
InChIKeyZJDFIBDFLYSTSR-PYEKAYDWSA-N
MW660.68 g/mol
LogP-4.35
Rot. Bonds16

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

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoyl]amino]propanoate (PubChem CID 88694477) has the molecular formula C27H44N6O13 and a molecular weight of 660.68 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoyl]amino]propanoate
PubChem CID88694477
Molecular FormulaC27H44N6O13
Molecular Weight660.68 g/mol
Exact Mass660.30
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoyl]amino]propanoate
SMILESCCC(N)C(=O)N[C@H](CCC(=O)N(CC(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)[C@@H](C)C(=O)ON1C(=O)CCC1=O)C(N)=O
InChIInChI=1S/C27H44N6O13/c1-5-15(28)25(41)31-16(24(29)40)6-7-18(36)32(13(3)26(42)46-33-19(37)8-9-20(33)38)10-12(2)44-23-21(30-14(4)35)27(43)45-17(11-34)22(23)39/h12-13,15-17,21-23,27,34,39,43H,5-11,28H2,1-4H3,(H2,29,40)(H,30,35)(H,31,41)/t12?,13-,15?,16+,17+,21+,22+,23+,27-/m0/s1
InChIKeyZJDFIBDFLYSTSR-PYEKAYDWSA-N
XLogP-4.35
TPSA290.45 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.68
LogP ≤ 5-4.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoyl]amino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoyl]amino]propanoate (CID 88694477) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoyl]amino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoyl]amino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoyl]amino]propanoate is CCC(N)C(=O)N[C@H](CCC(=O)N(CC(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)[C@@H](C)C(=O)ON1C(=O)CCC1=O)C(N)=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoyl]amino]propanoate?
The InChIKey is ZJDFIBDFLYSTSR-PYEKAYDWSA-N. The full InChI is InChI=1S/C27H44N6O13/c1-5-15(28)25(41)31-16(24(29)40)6-7-18(36)32(13(3)26(42)46-33-19(37)8-9-20(33)38)10-12(2)44-23-21(30-14(4)35)27(43)45-17(11-34)22(23)39/h12-13,15-17,21-23,27,34,39,43H,5-11,28H2,1-4H3,(H2,29,40)(H,30,35)(H,31,41)/t12?,13-,15?,16+,17+,21+,22+,23+,27-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoyl]amino]propanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoyl]amino]propanoate has a molecular weight of 660.68 g/mol, XLogP of -4.35, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoyl]amino]propanoate is sourced from PubChem (CID 88694477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).