(2,5-dihydroxy-1H-pyrrol-3-yl) 4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate

C22H33N5O13 — CID 54405900

About (2,5-dihydroxy-1H-pyrrol-3-yl) 4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate

(2,5-dihydroxy-1H-pyrrol-3-yl) 4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate (PubChem CID 54405900) has the molecular formula C22H33N5O13 and a molecular weight of 575.53 g/mol. Its IUPAC name is (2,5-dihydroxy-1H-pyrrol-3-yl) 4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxy-1H-pyrrol-3-yl) 4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate
• PubChem CID: 54405900
• Molecular Formula: C22H33N5O13
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.21
• IUPAC Name: (2,5-dihydroxy-1H-pyrrol-3-yl) 4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate
• SMILES: CC(=O)N[C@@H](C=O)[C@@H](OCC(=O)NC(C)C(=O)NC(CCC(=O)Oc1cc(O)[nH]c1O)C(N)=O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C22H33N5O13/c1-9(24-16(33)8-39-19(18(35)13(31)7-29)12(6-28)25-10(2)30)21(37)26-11(20(23)36)3-4-17(34)40-14-5-15(32)27-22(14)38/h5-6,9,11-13,18-19,27,29,31-32,35,38H,3-4,7-8H2,1-2H3,(H2,23,36)(H,24,33)(H,25,30)(H,26,37)/t9?,11?,12-,13+,18+,19+/m0/s1
• InChIKey: VQQQYUOQVZKDJK-WRLAFSQXSA-N
• XLogP: -4.61
• TPSA: 299.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	-4.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-1H-pyrrol-3-yl) 4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate?

The IUPAC name of (2,5-dihydroxy-1H-pyrrol-3-yl) 4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate (CID 54405900) is (2,5-dihydroxy-1H-pyrrol-3-yl) 4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate.

What is the SMILES notation for (2,5-dihydroxy-1H-pyrrol-3-yl) 4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate?

The canonical SMILES for (2,5-dihydroxy-1H-pyrrol-3-yl) 4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate is CC(=O)N[C@@H](C=O)[C@@H](OCC(=O)NC(C)C(=O)NC(CCC(=O)Oc1cc(O)[nH]c1O)C(N)=O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (2,5-dihydroxy-1H-pyrrol-3-yl) 4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate?

The InChIKey is VQQQYUOQVZKDJK-WRLAFSQXSA-N. The full InChI is InChI=1S/C22H33N5O13/c1-9(24-16(33)8-39-19(18(35)13(31)7-29)12(6-28)25-10(2)30)21(37)26-11(20(23)36)3-4-17(34)40-14-5-15(32)27-22(14)38/h5-6,9,11-13,18-19,27,29,31-32,35,38H,3-4,7-8H2,1-2H3,(H2,23,36)(H,24,33)(H,25,30)(H,26,37)/t9?,11?,12-,13+,18+,19+/m0/s1.

What are the key properties of (2,5-dihydroxy-1H-pyrrol-3-yl) 4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate?

(2,5-dihydroxy-1H-pyrrol-3-yl) 4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate has a molecular weight of 575.53 g/mol, XLogP of -4.61, 17 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxy-1H-pyrrol-3-yl) 4-[2-[[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate is sourced from PubChem (CID 54405900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).