(2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate

C24H38N4O11 — CID 123544708

About (2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate (PubChem CID 123544708) has the molecular formula C24H38N4O11 and a molecular weight of 558.59 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate
• PubChem CID: 123544708
• Molecular Formula: C24H38N4O11
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.25
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate
• SMILES: CC1CCC(O)C(OCCNC(=O)CC(NC(=O)CCCCC(=O)On2c(O)ccc2O)C(=O)NCCO)O1
• InChI: InChI=1S/C24H38N4O11/c1-15-6-7-17(30)24(38-15)37-13-11-25-19(32)14-16(23(36)26-10-12-29)27-18(31)4-2-3-5-22(35)39-28-20(33)8-9-21(28)34/h8-9,15-17,24,29-30,33-34H,2-7,10-14H2,1H3,(H,25,32)(H,26,36)(H,27,31)
• InChIKey: WQKIUUVQYCXHPJ-UHFFFAOYSA-N
• XLogP: -1.58
• TPSA: 217.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate (CID 123544708) is (2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate is CC1CCC(O)C(OCCNC(=O)CC(NC(=O)CCCCC(=O)On2c(O)ccc2O)C(=O)NCCO)O1.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate?

The InChIKey is WQKIUUVQYCXHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O11/c1-15-6-7-17(30)24(38-15)37-13-11-25-19(32)14-16(23(36)26-10-12-29)27-18(31)4-2-3-5-22(35)39-28-20(33)8-9-21(28)34/h8-9,15-17,24,29-30,33-34H,2-7,10-14H2,1H3,(H,25,32)(H,26,36)(H,27,31).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate?

(2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate has a molecular weight of 558.59 g/mol, XLogP of -1.58, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-(3-hydroxy-6-methyloxan-2-yl)oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 123544708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).