methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate

C27H43NO4S — CID 118692114

IUPACmethyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
SMILESCOC(=O)CCCSCCN1C(=O)CCC1CC[C@@H](O)[C@@H](C)CCCCCc1ccccc1
InChIInChI=1S/C27H43NO4S/c1-22(10-5-3-6-11-23-12-7-4-8-13-23)25(29)17-15-24-16-18-26(30)28(24)19-21-33-20-9-14-27(31)32-2/h4,7-8,12-13,22,24-25,29H,3,5-6,9-11,14-21H2,1-2H3/t22-,24?,25+/m0/s1
InChIKeyHBEYROGNLFNRRE-DEWJTGPOSA-N
MW477.71 g/mol
LogP5.24
Rot. Bonds17

About methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate

methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate (PubChem CID 118692114) has the molecular formula C27H43NO4S and a molecular weight of 477.71 g/mol. Its IUPAC name is methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
PubChem CID118692114
Molecular FormulaC27H43NO4S
Molecular Weight477.71 g/mol
Exact Mass477.29
IUPAC Namemethyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
SMILESCOC(=O)CCCSCCN1C(=O)CCC1CC[C@@H](O)[C@@H](C)CCCCCc1ccccc1
InChIInChI=1S/C27H43NO4S/c1-22(10-5-3-6-11-23-12-7-4-8-13-23)25(29)17-15-24-16-18-26(30)28(24)19-21-33-20-9-14-27(31)32-2/h4,7-8,12-13,22,24-25,29H,3,5-6,9-11,14-21H2,1-2H3/t22-,24?,25+/m0/s1
InChIKeyHBEYROGNLFNRRE-DEWJTGPOSA-N
XLogP5.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.71
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892
5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118691896
3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
CID 86300086
methyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118896896
methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118691887
methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate
CID 86300084
(Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 86300956
methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate
CID 66791198
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate
CID 22592566
propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
CID 67359668
methyl 5-[3-[3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118160386

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate?
The IUPAC name of methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate (CID 118692114) is methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate.
What is the SMILES notation for methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate?
The canonical SMILES for methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate is COC(=O)CCCSCCN1C(=O)CCC1CC[C@@H](O)[C@@H](C)CCCCCc1ccccc1.
What is the InChIKey of methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate?
The InChIKey is HBEYROGNLFNRRE-DEWJTGPOSA-N. The full InChI is InChI=1S/C27H43NO4S/c1-22(10-5-3-6-11-23-12-7-4-8-13-23)25(29)17-15-24-16-18-26(30)28(24)19-21-33-20-9-14-27(31)32-2/h4,7-8,12-13,22,24-25,29H,3,5-6,9-11,14-21H2,1-2H3/t22-,24?,25+/m0/s1.
What are the key properties of methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate?
methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate has a molecular weight of 477.71 g/mol, XLogP of 5.24, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate is sourced from PubChem (CID 118692114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).