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

C19H18F5N3O6S — CID 54241208

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-methyl-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate
SMILESCSCC[C@](C)(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NCC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H18F5N3O6S/c1-19(5-6-34-2,18(32)25-7-10(30)33-27-8(28)3-4-9(27)29)26-17(31)11-12(20)14(22)16(24)15(23)13(11)21/h3-4,28-29H,5-7H2,1-2H3,(H,25,32)(H,26,31)/t19-/m0/s1
InChIKeyQQDHZMROXDFGEK-IBGZPJMESA-N
MW511.43 g/mol
LogP1.61
Rot. Bonds9

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

(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-methyl-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate (PubChem CID 54241208) has the molecular formula C19H18F5N3O6S and a molecular weight of 511.43 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-methyl-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-methyl-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate
PubChem CID54241208
Molecular FormulaC19H18F5N3O6S
Molecular Weight511.43 g/mol
Exact Mass511.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-methyl-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate
SMILESCSCC[C@](C)(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NCC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H18F5N3O6S/c1-19(5-6-34-2,18(32)25-7-10(30)33-27-8(28)3-4-9(27)29)26-17(31)11-12(20)14(22)16(24)15(23)13(11)21/h3-4,28-29H,5-7H2,1-2H3,(H,25,32)(H,26,31)/t19-/m0/s1
InChIKeyQQDHZMROXDFGEK-IBGZPJMESA-N
XLogP1.61
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 51.61
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)-2-methyl-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-methyl-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate (CID 54241208) is (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-methyl-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)-2-methyl-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-methyl-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate is CSCC[C@](C)(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)-2-methyl-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate?
The InChIKey is QQDHZMROXDFGEK-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18F5N3O6S/c1-19(5-6-34-2,18(32)25-7-10(30)33-27-8(28)3-4-9(27)29)26-17(31)11-12(20)14(22)16(24)15(23)13(11)21/h3-4,28-29H,5-7H2,1-2H3,(H,25,32)(H,26,31)/t19-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-methyl-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-methyl-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate has a molecular weight of 511.43 g/mol, XLogP of 1.61, 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)-2-methyl-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate is sourced from PubChem (CID 54241208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).