(2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide

C23H24FN3O5S — CID 15547235

IUPAC(2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12
InChIInChI=1S/C23H24FN3O5S/c24-17-8-4-7-16(13-17)14-18(25-19(28)10-9-15-5-2-1-3-6-15)21(29)26-20-22(30)27-11-12-33(31,32)23(20)27/h1-8,13,18,20,23H,9-12,14H2,(H,25,28)(H,26,29)/t18-,20+,23-/m0/s1
InChIKeyOIRWWEIPPJNVQD-NOXFTYBFSA-N
MW473.53 g/mol
LogP0.57
Rot. Bonds8

About (2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide

(2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide (PubChem CID 15547235) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is (2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide
PubChem CID15547235
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name(2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12
InChIInChI=1S/C23H24FN3O5S/c24-17-8-4-7-16(13-17)14-18(25-19(28)10-9-15-5-2-1-3-6-15)21(29)26-20-22(30)27-11-12-33(31,32)23(20)27/h1-8,13,18,20,23H,9-12,14H2,(H,25,28)(H,26,29)/t18-,20+,23-/m0/s1
InChIKeyOIRWWEIPPJNVQD-NOXFTYBFSA-N
XLogP0.57
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide?
The IUPAC name of (2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide (CID 15547235) is (2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide.
What is the SMILES notation for (2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide?
The canonical SMILES for (2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide is O=C(CCc1ccccc1)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12.
What is the InChIKey of (2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide?
The InChIKey is OIRWWEIPPJNVQD-NOXFTYBFSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c24-17-8-4-7-16(13-17)14-18(25-19(28)10-9-15-5-2-1-3-6-15)21(29)26-20-22(30)27-11-12-33(31,32)23(20)27/h1-8,13,18,20,23H,9-12,14H2,(H,25,28)(H,26,29)/t18-,20+,23-/m0/s1.
What are the key properties of (2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide?
(2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide has a molecular weight of 473.53 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide is sourced from PubChem (CID 15547235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).