(4R,5S,6S)-3-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C29H30FN3O6S — CID 88559570

About (4R,5S,6S)-3-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88559570) has the molecular formula C29H30FN3O6S and a molecular weight of 567.64 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 88559570
• Molecular Formula: C29H30FN3O6S
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.18
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)Nc4cccc(C=O)c4)N(Cc4ccccc4F)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C29H30FN3O6S/c1-15-24-23(16(2)35)28(37)33(24)25(29(38)39)26(15)40-20-11-22(27(36)31-19-8-5-6-17(10-19)14-34)32(13-20)12-18-7-3-4-9-21(18)30/h3-10,14-16,20,22-24,35H,11-13H2,1-2H3,(H,31,36)(H,38,39)/t15-,16-,20+,22+,23-,24-/m1/s1
• InChIKey: KRABKVGAFQDWKG-MRDSODBNSA-N
• XLogP: 3.11
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88559570) is (4R,5S,6S)-3-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)Nc4cccc(C=O)c4)N(Cc4ccccc4F)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is KRABKVGAFQDWKG-MRDSODBNSA-N. The full InChI is InChI=1S/C29H30FN3O6S/c1-15-24-23(16(2)35)28(37)33(24)25(29(38)39)26(15)40-20-11-22(27(36)31-19-8-5-6-17(10-19)14-34)32(13-20)12-18-7-3-4-9-21(18)30/h3-10,14-16,20,22-24,35H,11-13H2,1-2H3,(H,31,36)(H,38,39)/t15-,16-,20+,22+,23-,24-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-3-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 567.64 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-1-[(2-fluorophenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88559570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).