(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate

C20H26N4O10S2 — CID 54135286

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate
SMILESCC(=O)NC(CCSSCC[C@H](NC(C)=O)C(=O)On1c(O)ccc1O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H26N4O10S2/c1-11(25)21-13(19(31)33-23-15(27)3-4-16(23)28)7-9-35-36-10-8-14(22-12(2)26)20(32)34-24-17(29)5-6-18(24)30/h3-6,13-14,27-30H,7-10H2,1-2H3,(H,21,25)(H,22,26)/t13-,14?/m0/s1
InChIKeyNXGFRQUSRMQGMS-LSLKUGRBSA-N
MW546.58 g/mol
LogP-0.11
Rot. Bonds13

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate (PubChem CID 54135286) has the molecular formula C20H26N4O10S2 and a molecular weight of 546.58 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate
PubChem CID54135286
Molecular FormulaC20H26N4O10S2
Molecular Weight546.58 g/mol
Exact Mass546.11
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate
SMILESCC(=O)NC(CCSSCC[C@H](NC(C)=O)C(=O)On1c(O)ccc1O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H26N4O10S2/c1-11(25)21-13(19(31)33-23-15(27)3-4-16(23)28)7-9-35-36-10-8-14(22-12(2)26)20(32)34-24-17(29)5-6-18(24)30/h3-6,13-14,27-30H,7-10H2,1-2H3,(H,21,25)(H,22,26)/t13-,14?/m0/s1
InChIKeyNXGFRQUSRMQGMS-LSLKUGRBSA-N
XLogP-0.11
TPSA201.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 5-0.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate (CID 54135286) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate is CC(=O)NC(CCSSCC[C@H](NC(C)=O)C(=O)On1c(O)ccc1O)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate?
The InChIKey is NXGFRQUSRMQGMS-LSLKUGRBSA-N. The full InChI is InChI=1S/C20H26N4O10S2/c1-11(25)21-13(19(31)33-23-15(27)3-4-16(23)28)7-9-35-36-10-8-14(22-12(2)26)20(32)34-24-17(29)5-6-18(24)30/h3-6,13-14,27-30H,7-10H2,1-2H3,(H,21,25)(H,22,26)/t13-,14?/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate has a molecular weight of 546.58 g/mol, XLogP of -0.11, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate is sourced from PubChem (CID 54135286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).