2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid

C24H38N2O7S — CID 163037652

IUPAC2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid
SMILESCCCCCCC1C(=O)NC(C(=O)SCC(NC(C)=O)C(=O)O)(C(O)C2C=CCCC2)C1(C)O
InChIInChI=1S/C24H38N2O7S/c1-4-5-6-10-13-17-20(29)26-24(23(17,3)33,19(28)16-11-8-7-9-12-16)22(32)34-14-18(21(30)31)25-15(2)27/h8,11,16-19,28,33H,4-7,9-10,12-14H2,1-3H3,(H,25,27)(H,26,29)(H,30,31)
InChIKeyLNANRAACAKDGBI-UHFFFAOYSA-N
MW498.64 g/mol
LogP1.76
Rot. Bonds12

About 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid

2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid (PubChem CID 163037652) has the molecular formula C24H38N2O7S and a molecular weight of 498.64 g/mol. Its IUPAC name is 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid
PubChem CID163037652
Molecular FormulaC24H38N2O7S
Molecular Weight498.64 g/mol
Exact Mass498.24
IUPAC Name2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid
SMILESCCCCCCC1C(=O)NC(C(=O)SCC(NC(C)=O)C(=O)O)(C(O)C2C=CCCC2)C1(C)O
InChIInChI=1S/C24H38N2O7S/c1-4-5-6-10-13-17-20(29)26-24(23(17,3)33,19(28)16-11-8-7-9-12-16)22(32)34-14-18(21(30)31)25-15(2)27/h8,11,16-19,28,33H,4-7,9-10,12-14H2,1-3H3,(H,25,27)(H,26,29)(H,30,31)
InChIKeyLNANRAACAKDGBI-UHFFFAOYSA-N
XLogP1.76
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 51.76
H-Bond Donors ≤ 55
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'}

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Related Compounds

2-acetamido-2-[(2R,3S,4R)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetic acid
CID 59685128
methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
CID 16722262
(2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 11962082
S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate
CID 58112212
(1R,4R,5S)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 86608452
(4S,5R)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426604
(3R,4S,5R)-5-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-4-hydroxy-4-methyl-3-propylpyrrolidin-2-one
CID 58995132
S-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate
CID 58975287
[cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate
CID 87194523
(3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid
CID 89129872
(3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one
CID 59560659
(3S,6R,7S,7aR)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 70658476

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid (CID 163037652) is 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid is CCCCCCC1C(=O)NC(C(=O)SCC(NC(C)=O)C(=O)O)(C(O)C2C=CCCC2)C1(C)O.
What is the InChIKey of 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid?
The InChIKey is LNANRAACAKDGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O7S/c1-4-5-6-10-13-17-20(29)26-24(23(17,3)33,19(28)16-11-8-7-9-12-16)22(32)34-14-18(21(30)31)25-15(2)27/h8,11,16-19,28,33H,4-7,9-10,12-14H2,1-3H3,(H,25,27)(H,26,29)(H,30,31).
What are the key properties of 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid?
2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid has a molecular weight of 498.64 g/mol, XLogP of 1.76, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid is sourced from PubChem (CID 163037652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).