(2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate

C18H17F5N2O7 — CID 54518635

IUPAC(2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate
SMILESCC(O)(CCNC(=O)c1c(F)c(F)c(F)c(F)c1F)C(O)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H17F5N2O7/c1-18(31,7(26)6-10(29)32-25-8(27)2-3-9(25)28)4-5-24-17(30)11-12(19)14(21)16(23)15(22)13(11)20/h2-3,7,26-28,31H,4-6H2,1H3,(H,24,30)
InChIKeyYOEGEOHNWGXNNT-UHFFFAOYSA-N
MW468.33 g/mol
LogP0.87
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate (PubChem CID 54518635) has the molecular formula C18H17F5N2O7 and a molecular weight of 468.33 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate
PubChem CID54518635
Molecular FormulaC18H17F5N2O7
Molecular Weight468.33 g/mol
Exact Mass468.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate
SMILESCC(O)(CCNC(=O)c1c(F)c(F)c(F)c(F)c1F)C(O)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H17F5N2O7/c1-18(31,7(26)6-10(29)32-25-8(27)2-3-9(25)28)4-5-24-17(30)11-12(19)14(21)16(23)15(22)13(11)20/h2-3,7,26-28,31H,4-6H2,1H3,(H,24,30)
InChIKeyYOEGEOHNWGXNNT-UHFFFAOYSA-N
XLogP0.87
TPSA141.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate (CID 54518635) is (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate is CC(O)(CCNC(=O)c1c(F)c(F)c(F)c(F)c1F)C(O)CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate?
The InChIKey is YOEGEOHNWGXNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N2O7/c1-18(31,7(26)6-10(29)32-25-8(27)2-3-9(25)28)4-5-24-17(30)11-12(19)14(21)16(23)15(22)13(11)20/h2-3,7,26-28,31H,4-6H2,1H3,(H,24,30).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate has a molecular weight of 468.33 g/mol, XLogP of 0.87, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate is sourced from PubChem (CID 54518635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).