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

C23H36N2O7S — CID 59685128

IUPAC2-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
SMILESCCCCCC[C@H]1C(=O)N[C@](C(=O)SC(NC(C)=O)C(=O)O)(C(O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C23H36N2O7S/c1-4-5-6-10-13-16-18(28)25-23(22(16,3)32,17(27)15-11-8-7-9-12-15)21(31)33-19(20(29)30)24-14(2)26/h8,11,15-17,19,27,32H,4-7,9-10,12-13H2,1-3H3,(H,24,26)(H,25,28)(H,29,30)/t15-,16+,17?,19?,22+,23+/m1/s1
InChIKeyQKGMMGZBAYEWBT-SMGIDNOXSA-N
MW484.62 g/mol
LogP1.72
Rot. Bonds11

About 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

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 (PubChem CID 59685128) has the molecular formula C23H36N2O7S and a molecular weight of 484.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID59685128
Molecular FormulaC23H36N2O7S
Molecular Weight484.62 g/mol
Exact Mass484.22
IUPAC Name2-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
SMILESCCCCCC[C@H]1C(=O)N[C@](C(=O)SC(NC(C)=O)C(=O)O)(C(O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C23H36N2O7S/c1-4-5-6-10-13-16-18(28)25-23(22(16,3)32,17(27)15-11-8-7-9-12-15)21(31)33-19(20(29)30)24-14(2)26/h8,11,15-17,19,27,32H,4-7,9-10,12-13H2,1-3H3,(H,24,26)(H,25,28)(H,29,30)/t15-,16+,17?,19?,22+,23+/m1/s1
InChIKeyQKGMMGZBAYEWBT-SMGIDNOXSA-N
XLogP1.72
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC[C@H]1C(=O)N[C@](C(=O)SC(NC(C)=O)C(=O)O)(C(O)[C@@H]2C=CCCC2)[C@@]1(C)O.
What is the InChIKey of 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?
The InChIKey is QKGMMGZBAYEWBT-SMGIDNOXSA-N. The full InChI is InChI=1S/C23H36N2O7S/c1-4-5-6-10-13-16-18(28)25-23(22(16,3)32,17(27)15-11-8-7-9-12-15)21(31)33-19(20(29)30)24-14(2)26/h8,11,15-17,19,27,32H,4-7,9-10,12-13H2,1-3H3,(H,24,26)(H,25,28)(H,29,30)/t15-,16+,17?,19?,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 484.62 g/mol, XLogP of 1.72, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59685128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).