3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide

C17H23N3O4S — CID 90850084

IUPAC3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide
SMILESCC=CC(=CC)n1c(O)cc(SCC(C(N)=O)N2CCCC2=O)c1O
InChIInChI=1S/C17H23N3O4S/c1-3-6-11(4-2)20-15(22)9-13(17(20)24)25-10-12(16(18)23)19-8-5-7-14(19)21/h3-4,6,9,12,22,24H,5,7-8,10H2,1-2H3,(H2,18,23)
InChIKeyQFRLZLYWJCLXET-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.90
Rot. Bonds7

About 3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide

3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide (PubChem CID 90850084) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound Name3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide
PubChem CID90850084
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide
SMILESCC=CC(=CC)n1c(O)cc(SCC(C(N)=O)N2CCCC2=O)c1O
InChIInChI=1S/C17H23N3O4S/c1-3-6-11(4-2)20-15(22)9-13(17(20)24)25-10-12(16(18)23)19-8-5-7-14(19)21/h3-4,6,9,12,22,24H,5,7-8,10H2,1-2H3,(H2,18,23)
InChIKeyQFRLZLYWJCLXET-UHFFFAOYSA-N
XLogP1.90
TPSA108.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-amino-6-[3-[3-(2,3-diamino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
CID 90942628
2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide
CID 90953222
4-(2,5-Dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one
CID 90970917
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
4-(2,5-Dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one
CID 91084322
N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide
CID 91108276
N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
CID 91135144
3-Amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one
CID 91196762
5-(1-Ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one
CID 91306451
5-(2,5-Dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one
CID 91313261
N-[3-[2-acetamidoethyl(methyl)amino]propyl]-3-[3-[2-[3-[3-acetamidopropyl(methyl)amino]propylamino]-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanamide
CID 91328450
2-Acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide
CID 91328531

Frequently Asked Questions

What is the IUPAC name of 3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide?
The IUPAC name of 3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide (CID 90850084) is 3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for 3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide?
The canonical SMILES for 3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide is CC=CC(=CC)n1c(O)cc(SCC(C(N)=O)N2CCCC2=O)c1O.
What is the InChIKey of 3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide?
The InChIKey is QFRLZLYWJCLXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-3-6-11(4-2)20-15(22)9-13(17(20)24)25-10-12(16(18)23)19-8-5-7-14(19)21/h3-4,6,9,12,22,24H,5,7-8,10H2,1-2H3,(H2,18,23).
What are the key properties of 3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide?
3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide has a molecular weight of 365.46 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 90850084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).