methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate

C23H37NO6S — CID 58112211

IUPACmethyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
SMILESCCCCCC[C@H]1C(=O)N[C@](C(=O)SCCC(=O)OC)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C23H37NO6S/c1-4-5-6-10-13-17-20(27)24-23(22(17,2)29,19(26)16-11-8-7-9-12-16)21(28)31-15-14-18(25)30-3/h8,11,16-17,19,26,29H,4-7,9-10,12-15H2,1-3H3,(H,24,27)/t16-,17+,19+,22+,23+/m1/s1
InChIKeyRVLITQHVIJOSQW-DWBOOPQNSA-N
MW455.62 g/mol
LogP2.73
Rot. Bonds11

About methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate

methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate (PubChem CID 58112211) has the molecular formula C23H37NO6S and a molecular weight of 455.62 g/mol. Its IUPAC name is methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
PubChem CID58112211
Molecular FormulaC23H37NO6S
Molecular Weight455.62 g/mol
Exact Mass455.23
IUPAC Namemethyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
SMILESCCCCCC[C@H]1C(=O)N[C@](C(=O)SCCC(=O)OC)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C23H37NO6S/c1-4-5-6-10-13-17-20(27)24-23(22(17,2)29,19(26)16-11-8-7-9-12-16)21(28)31-15-14-18(25)30-3/h8,11,16-17,19,26,29H,4-7,9-10,12-15H2,1-3H3,(H,24,27)/t16-,17+,19+,22+,23+/m1/s1
InChIKeyRVLITQHVIJOSQW-DWBOOPQNSA-N
XLogP2.73
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate (CID 58112211) is methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate is CCCCCC[C@H]1C(=O)N[C@](C(=O)SCCC(=O)OC)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O.
What is the InChIKey of methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate?
The InChIKey is RVLITQHVIJOSQW-DWBOOPQNSA-N. The full InChI is InChI=1S/C23H37NO6S/c1-4-5-6-10-13-17-20(27)24-23(22(17,2)29,19(26)16-11-8-7-9-12-16)21(28)31-15-14-18(25)30-3/h8,11,16-17,19,26,29H,4-7,9-10,12-15H2,1-3H3,(H,24,27)/t16-,17+,19+,22+,23+/m1/s1.
What are the key properties of methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate?
methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate has a molecular weight of 455.62 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate is sourced from PubChem (CID 58112211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).