[(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium

C22H26FN4O5S+ — CID 138105898

IUPAC[(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium
SMILES[H]/[O+]=C1\S[C@]1(C[C@@H]1CCCN[C@H]1O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1
InChIInChI=1S/C22H25FN4O5S/c1-12-9-17(27-32-12)19(29)25-16(10-13-4-6-15(23)7-5-13)20(30)26-22(21(31)33-22)11-14-3-2-8-24-18(14)28/h4-7,9,14,16,18,24,28H,2-3,8,10-11H2,1H3,(H,25,29)(H,26,30)/p+1/t14-,16-,18-,22-/m0/s1
InChIKeyAJXCKJPJQFWWKB-WSTXMBPASA-O
MW477.54 g/mol
LogP1.23
Rot. Bonds8

About [(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium

[(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium (PubChem CID 138105898) has the molecular formula C22H26FN4O5S+ and a molecular weight of 477.54 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium
PubChem CID138105898
Molecular FormulaC22H26FN4O5S+
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC Name[(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium
SMILES[H]/[O+]=C1\S[C@]1(C[C@@H]1CCCN[C@H]1O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1
InChIInChI=1S/C22H25FN4O5S/c1-12-9-17(27-32-12)19(29)25-16(10-13-4-6-15(23)7-5-13)20(30)26-22(21(31)33-22)11-14-3-2-8-24-18(14)28/h4-7,9,14,16,18,24,28H,2-3,8,10-11H2,1H3,(H,25,29)(H,26,30)/p+1/t14-,16-,18-,22-/m0/s1
InChIKeyAJXCKJPJQFWWKB-WSTXMBPASA-O
XLogP1.23
TPSA137.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium?
The IUPAC name of [(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium (CID 138105898) is [(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium.
What is the SMILES notation for [(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium?
The canonical SMILES for [(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium is [H]/[O+]=C1\S[C@]1(C[C@@H]1CCCN[C@H]1O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1.
What is the InChIKey of [(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium?
The InChIKey is AJXCKJPJQFWWKB-WSTXMBPASA-O. The full InChI is InChI=1S/C22H25FN4O5S/c1-12-9-17(27-32-12)19(29)25-16(10-13-4-6-15(23)7-5-13)20(30)26-22(21(31)33-22)11-14-3-2-8-24-18(14)28/h4-7,9,14,16,18,24,28H,2-3,8,10-11H2,1H3,(H,25,29)(H,26,30)/p+1/t14-,16-,18-,22-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium?
[(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium has a molecular weight of 477.54 g/mol, XLogP of 1.23, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-3-(4-fluorophenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]-3-[[(2S,3S)-2-hydroxypiperidin-3-yl]methyl]thiiran-2-ylidene]oxidanium is sourced from PubChem (CID 138105898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).