4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate

C39H64N2O8S2 — CID 162191249

IUPAC4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
SMILESCOC(=O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)CCC1CC1.O=C(O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)CCC1CC1
InChIInChI=1S/C20H33NO4S.C19H31NO4S/c1-25-20(24)6-3-14-26-15-13-21-17(4-2-5-19(21)23)10-12-18(22)11-9-16-7-8-16;21-17(10-8-15-6-7-15)11-9-16-3-1-4-18(22)20(16)12-14-25-13-2-5-19(23)24/h10,12,16-18,22H,2-9,11,13-15H2,1H3;9,11,15-17,21H,1-8,10,12-14H2,(H,23,24)/b12-10+;11-9+/t17-,18?;16-,17?/m11/s1
InChIKeyZQIGDBVZNVTULX-UHWXDAOKSA-N
MW753.08 g/mol
LogP6.23
Rot. Bonds24

About 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate

4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate (PubChem CID 162191249) has the molecular formula C39H64N2O8S2 and a molecular weight of 753.08 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
PubChem CID162191249
Molecular FormulaC39H64N2O8S2
Molecular Weight753.08 g/mol
Exact Mass752.41
IUPAC Name4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
SMILESCOC(=O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)CCC1CC1.O=C(O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)CCC1CC1
InChIInChI=1S/C20H33NO4S.C19H31NO4S/c1-25-20(24)6-3-14-26-15-13-21-17(4-2-5-19(21)23)10-12-18(22)11-9-16-7-8-16;21-17(10-8-15-6-7-15)11-9-16-3-1-4-18(22)20(16)12-14-25-13-2-5-19(23)24/h10,12,16-18,22H,2-9,11,13-15H2,1H3;9,11,15-17,21H,1-8,10,12-14H2,(H,23,24)/b12-10+;11-9+/t17-,18?;16-,17?/m11/s1
InChIKeyZQIGDBVZNVTULX-UHWXDAOKSA-N
XLogP6.23
TPSA144.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.08
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate?
The IUPAC name of 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate (CID 162191249) is 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate.
What is the SMILES notation for 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate?
The canonical SMILES for 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate is COC(=O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)CCC1CC1.O=C(O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)CCC1CC1.
What is the InChIKey of 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate?
The InChIKey is ZQIGDBVZNVTULX-UHWXDAOKSA-N. The full InChI is InChI=1S/C20H33NO4S.C19H31NO4S/c1-25-20(24)6-3-14-26-15-13-21-17(4-2-5-19(21)23)10-12-18(22)11-9-16-7-8-16;21-17(10-8-15-6-7-15)11-9-16-3-1-4-18(22)20(16)12-14-25-13-2-5-19(23)24/h10,12,16-18,22H,2-9,11,13-15H2,1H3;9,11,15-17,21H,1-8,10,12-14H2,(H,23,24)/b12-10+;11-9+/t17-,18?;16-,17?/m11/s1.
What are the key properties of 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate?
4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate has a molecular weight of 753.08 g/mol, XLogP of 6.23, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate is sourced from PubChem (CID 162191249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).