(2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate

C21H34N4O7S2 — CID 123523574

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)On1c(O)ccc1O
InChIInChI=1S/C21H34N4O7S2/c1-13(2)11-16(24-19(29)14(22-12-26)7-9-33-3)20(30)23-15(8-10-34-4)21(31)32-25-17(27)5-6-18(25)28/h5-6,12-16,27-28H,7-11H2,1-4H3,(H,22,26)(H,23,30)(H,24,29)
InChIKeyZWNWPDGVRSHTQX-UHFFFAOYSA-N
MW518.66 g/mol
LogP0.49
Rot. Bonds16

About (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate

(2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 123523574) has the molecular formula C21H34N4O7S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID123523574
Molecular FormulaC21H34N4O7S2
Molecular Weight518.66 g/mol
Exact Mass518.19
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)On1c(O)ccc1O
InChIInChI=1S/C21H34N4O7S2/c1-13(2)11-16(24-19(29)14(22-12-26)7-9-33-3)20(30)23-15(8-10-34-4)21(31)32-25-17(27)5-6-18(25)28/h5-6,12-16,27-28H,7-11H2,1-4H3,(H,22,26)(H,23,30)(H,24,29)
InChIKeyZWNWPDGVRSHTQX-UHFFFAOYSA-N
XLogP0.49
TPSA158.99 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
CID 90694423
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
CID 53690615
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2S)-2-[[(2S)-2-[[3-(2-aminoethylsulfanyl)-3-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 53739139
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-[[3-acetamido-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]disulfanyl]butanoate
CID 54135286
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 54288179
2-Acetamido-3-[1-(2-acetamido-2-carboxyethyl)sulfanyl-6-(2,5-dihydroxypyrrol-1-yl)hexyl]sulfanylpropanoic acid
CID 57009433
(2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide
CID 57303384
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
CID 57319929
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 76117421
(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]acetyl]amino]acetate
CID 90833536
(2,5-Dihydroxypyrrol-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate
CID 90900058

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate (CID 123523574) is (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate is CSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is ZWNWPDGVRSHTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O7S2/c1-13(2)11-16(24-19(29)14(22-12-26)7-9-33-3)20(30)23-15(8-10-34-4)21(31)32-25-17(27)5-6-18(25)28/h5-6,12-16,27-28H,7-11H2,1-4H3,(H,22,26)(H,23,30)(H,24,29).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
(2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 518.66 g/mol, XLogP of 0.49, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 123523574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).