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

C23H24FN3O3S — CID 15547234

IUPAC(2S)-3-(3-fluorophenyl)-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1C(=O)N2CCS[C@@H]12
InChIInChI=1S/C23H24FN3O3S/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)27-11-12-31-23(20)27/h1-8,13,18,20,23H,9-12,14H2,(H,25,28)(H,26,29)/t18-,20+,23-/m0/s1
InChIKeyMKHYUENUFWOTQQ-NOXFTYBFSA-N
MW441.53 g/mol
LogP1.89
Rot. Bonds8

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

(2S)-3-(3-fluorophenyl)-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide (PubChem CID 15547234) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S)-3-(3-fluorophenyl)-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-(3-fluorophenyl)-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide
PubChem CID15547234
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name(2S)-3-(3-fluorophenyl)-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1C(=O)N2CCS[C@@H]12
InChIInChI=1S/C23H24FN3O3S/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)27-11-12-31-23(20)27/h1-8,13,18,20,23H,9-12,14H2,(H,25,28)(H,26,29)/t18-,20+,23-/m0/s1
InChIKeyMKHYUENUFWOTQQ-NOXFTYBFSA-N
XLogP1.89
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-fluorophenyl)-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide?
The IUPAC name of (2S)-3-(3-fluorophenyl)-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide (CID 15547234) is (2S)-3-(3-fluorophenyl)-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide.
What is the SMILES notation for (2S)-3-(3-fluorophenyl)-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide?
The canonical SMILES for (2S)-3-(3-fluorophenyl)-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide is O=C(CCc1ccccc1)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1C(=O)N2CCS[C@@H]12.
What is the InChIKey of (2S)-3-(3-fluorophenyl)-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide?
The InChIKey is MKHYUENUFWOTQQ-NOXFTYBFSA-N. The full InChI is InChI=1S/C23H24FN3O3S/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)27-11-12-31-23(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)-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide?
(2S)-3-(3-fluorophenyl)-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide has a molecular weight of 441.53 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-fluorophenyl)-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide is sourced from PubChem (CID 15547234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).