(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate

C18H16F5N3O6S — CID 54117627

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate
SMILESCSCC[C@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NCC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H16F5N3O6S/c1-33-5-4-7(17(30)24-6-10(29)32-26-8(27)2-3-9(26)28)25-18(31)11-12(19)14(21)16(23)15(22)13(11)20/h2-3,7,27-28H,4-6H2,1H3,(H,24,30)(H,25,31)/t7-/m0/s1
InChIKeyNLLMXWLKRPPIBM-ZETCQYMHSA-N
MW497.40 g/mol
LogP1.22
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate (PubChem CID 54117627) has the molecular formula C18H16F5N3O6S and a molecular weight of 497.40 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate
PubChem CID54117627
Molecular FormulaC18H16F5N3O6S
Molecular Weight497.40 g/mol
Exact Mass497.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate
SMILESCSCC[C@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NCC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H16F5N3O6S/c1-33-5-4-7(17(30)24-6-10(29)32-26-8(27)2-3-9(26)28)25-18(31)11-12(19)14(21)16(23)15(22)13(11)20/h2-3,7,27-28H,4-6H2,1H3,(H,24,30)(H,25,31)/t7-/m0/s1
InChIKeyNLLMXWLKRPPIBM-ZETCQYMHSA-N
XLogP1.22
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 51.22
H-Bond Donors ≤ 54
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) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate (CID 54117627) is (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate is CSCC[C@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate?
The InChIKey is NLLMXWLKRPPIBM-ZETCQYMHSA-N. The full InChI is InChI=1S/C18H16F5N3O6S/c1-33-5-4-7(17(30)24-6-10(29)32-26-8(27)2-3-9(26)28)25-18(31)11-12(19)14(21)16(23)15(22)13(11)20/h2-3,7,27-28H,4-6H2,1H3,(H,24,30)(H,25,31)/t7-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate has a molecular weight of 497.40 g/mol, XLogP of 1.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate is sourced from PubChem (CID 54117627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).