4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

C36H49N3O8S — CID 123184506

IUPAC4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCn1c(O)cc(SCC(NC(=O)C=CC(=O)O)C(=O)OC)c1O
InChIInChI=1S/C36H49N3O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(40)37-25-26-39-33(42)27-30(35(39)45)48-28-29(36(46)47-2)38-32(41)23-24-34(43)44/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,27,29,42,45H,3,6,9,12,15,18,21-22,25-26,28H2,1-2H3,(H,37,40)(H,38,41)(H,43,44)
InChIKeyIPQDXRNADSGBFK-UHFFFAOYSA-N
MW683.87 g/mol
LogP5.88
Rot. Bonds24

About 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 123184506) has the molecular formula C36H49N3O8S and a molecular weight of 683.87 g/mol. Its IUPAC name is 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID123184506
Molecular FormulaC36H49N3O8S
Molecular Weight683.87 g/mol
Exact Mass683.32
IUPAC Name4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCn1c(O)cc(SCC(NC(=O)C=CC(=O)O)C(=O)OC)c1O
InChIInChI=1S/C36H49N3O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(40)37-25-26-39-33(42)27-30(35(39)45)48-28-29(36(46)47-2)38-32(41)23-24-34(43)44/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,27,29,42,45H,3,6,9,12,15,18,21-22,25-26,28H2,1-2H3,(H,37,40)(H,38,41)(H,43,44)
InChIKeyIPQDXRNADSGBFK-UHFFFAOYSA-N
XLogP5.88
TPSA167.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.87
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

2-Amino-5-[[1-(carboxymethylamino)-3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57167259
2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide
CID 90953222
2-[[2-Acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide
CID 91049990
3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide
CID 91168069
6-[4-[3-[2-[Bis(carboxymethyl)amino]-2-carboxyethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]butanoylamino]-2-(methylamino)hexanoic acid
CID 91190527
2-[4-(Carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid
CID 91467298
2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-hydroxyethyl)propanamide
CID 91511130
N-[6-[3-[3-(2-acetamidopropylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-amino-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
CID 123193649
2-[4-[2-[2-[3-[2-(5-Aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 123282584
2-Acetamido-3-[2,5-dihydroxy-1-[6-(2-methoxyethylamino)-6-oxohexyl]pyrrol-3-yl]sulfanylpropanoic acid
CID 123332397
2-[[2-acetamido-3-[1-[3-[[5-[[2-acetamido-6-(propanoylamino)hexanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-amino-N-methylhexanamide
CID 123513175
2-[4-[5-[3-[2-(5-Aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 123513831

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (CID 123184506) is 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCn1c(O)cc(SCC(NC(=O)C=CC(=O)O)C(=O)OC)c1O.
What is the InChIKey of 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is IPQDXRNADSGBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(40)37-25-26-39-33(42)27-30(35(39)45)48-28-29(36(46)47-2)38-32(41)23-24-34(43)44/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,27,29,42,45H,3,6,9,12,15,18,21-22,25-26,28H2,1-2H3,(H,37,40)(H,38,41)(H,43,44).
What are the key properties of 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 683.87 g/mol, XLogP of 5.88, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 123184506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).