methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate

C32H43NO5S — CID 70503437

IUPACmethylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate
SMILESCSCOC(=O)CC/C=C/CCC1[C@@H](OCc2ccc(-c3ccc(C)cc3)cc2)C[C@H](O)[C@@H]1N1CCOCC1
InChIInChI=1S/C32H43NO5S/c1-24-9-13-26(14-10-24)27-15-11-25(12-16-27)22-37-30-21-29(34)32(33-17-19-36-20-18-33)28(30)7-5-3-4-6-8-31(35)38-23-39-2/h3-4,9-16,28-30,32,34H,5-8,17-23H2,1-2H3/b4-3+/t28?,29-,30-,32+/m0/s1
InChIKeyRBPIDGSXKWPNGO-CHIYRDCNSA-N
MW553.77 g/mol
LogP5.61
Rot. Bonds13

About methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate

methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate (PubChem CID 70503437) has the molecular formula C32H43NO5S and a molecular weight of 553.77 g/mol. Its IUPAC name is methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate.

Molecular Properties

Compound Namemethylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate
PubChem CID70503437
Molecular FormulaC32H43NO5S
Molecular Weight553.77 g/mol
Exact Mass553.29
IUPAC Namemethylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate
SMILESCSCOC(=O)CC/C=C/CCC1[C@@H](OCc2ccc(-c3ccc(C)cc3)cc2)C[C@H](O)[C@@H]1N1CCOCC1
InChIInChI=1S/C32H43NO5S/c1-24-9-13-26(14-10-24)27-15-11-25(12-16-27)22-37-30-21-29(34)32(33-17-19-36-20-18-33)28(30)7-5-3-4-6-8-31(35)38-23-39-2/h3-4,9-16,28-30,32,34H,5-8,17-23H2,1-2H3/b4-3+/t28?,29-,30-,32+/m0/s1
InChIKeyRBPIDGSXKWPNGO-CHIYRDCNSA-N
XLogP5.61
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.77
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate with MolForge

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Related Compounds

7-[3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 56636236
[2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
CID 70486903
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoic acid
CID 70548536
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid
CID 70535341
7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 70377962
(Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 70374255
methyl 7-[(1R,2R,3R,5S)-3-hydroxy-2-morpholin-4-yl-5-[[4-(2-phenylethyl)phenyl]methoxy]cyclopentyl]hept-5-enoate
CID 54220789
acetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
CID 13150680
(Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 12941384
(Z)-7-[(1R,2S,5S)-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 70374533
(Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 70374496
2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
CID 54454060

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate?
The IUPAC name of methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate (CID 70503437) is methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate.
What is the SMILES notation for methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate?
The canonical SMILES for methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate is CSCOC(=O)CC/C=C/CCC1[C@@H](OCc2ccc(-c3ccc(C)cc3)cc2)C[C@H](O)[C@@H]1N1CCOCC1.
What is the InChIKey of methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate?
The InChIKey is RBPIDGSXKWPNGO-CHIYRDCNSA-N. The full InChI is InChI=1S/C32H43NO5S/c1-24-9-13-26(14-10-24)27-15-11-25(12-16-27)22-37-30-21-29(34)32(33-17-19-36-20-18-33)28(30)7-5-3-4-6-8-31(35)38-23-39-2/h3-4,9-16,28-30,32,34H,5-8,17-23H2,1-2H3/b4-3+/t28?,29-,30-,32+/m0/s1.
What are the key properties of methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate?
methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate has a molecular weight of 553.77 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate is sourced from PubChem (CID 70503437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).