7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide

C22H35NO4S — CID 91424049

IUPAC7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide
SMILESCc1ccc(CCC(O)CCC2C(O)CC(O)C2CC=CCCCC(N)=O)s1
InChIInChI=1S/C22H35NO4S/c1-15-8-11-17(28-15)12-9-16(24)10-13-19-18(20(25)14-21(19)26)6-4-2-3-5-7-22(23)27/h2,4,8,11,16,18-21,24-26H,3,5-7,9-10,12-14H2,1H3,(H2,23,27)
InChIKeyTUQCTMRBRRIGIV-UHFFFAOYSA-N
MW409.59 g/mol
LogP3.09
Rot. Bonds12

About 7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide

7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide (PubChem CID 91424049) has the molecular formula C22H35NO4S and a molecular weight of 409.59 g/mol. Its IUPAC name is 7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide.

Molecular Properties

Compound Name7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide
PubChem CID91424049
Molecular FormulaC22H35NO4S
Molecular Weight409.59 g/mol
Exact Mass409.23
IUPAC Name7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide
SMILESCc1ccc(CCC(O)CCC2C(O)CC(O)C2CC=CCCCC(N)=O)s1
InChIInChI=1S/C22H35NO4S/c1-15-8-11-17(28-15)12-9-16(24)10-13-19-18(20(25)14-21(19)26)6-4-2-3-5-7-22(23)27/h2,4,8,11,16,18-21,24-26H,3,5-7,9-10,12-14H2,1H3,(H2,23,27)
InChIKeyTUQCTMRBRRIGIV-UHFFFAOYSA-N
XLogP3.09
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.59
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide?
The IUPAC name of 7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide (CID 91424049) is 7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide.
What is the SMILES notation for 7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide?
The canonical SMILES for 7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide is Cc1ccc(CCC(O)CCC2C(O)CC(O)C2CC=CCCCC(N)=O)s1.
What is the InChIKey of 7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide?
The InChIKey is TUQCTMRBRRIGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4S/c1-15-8-11-17(28-15)12-9-16(24)10-13-19-18(20(25)14-21(19)26)6-4-2-3-5-7-22(23)27/h2,4,8,11,16,18-21,24-26H,3,5-7,9-10,12-14H2,1H3,(H2,23,27).
What are the key properties of 7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide?
7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide has a molecular weight of 409.59 g/mol, XLogP of 3.09, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-dihydroxy-2-[3-hydroxy-5-(5-methylthiophen-2-yl)pentyl]cyclopentyl]hept-5-enamide is sourced from PubChem (CID 91424049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).