(4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H31FN8O5S — CID 163603267

About (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 163603267) has the molecular formula C23H31FN8O5S and a molecular weight of 550.62 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 163603267
• Molecular Formula: C23H31FN8O5S
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.21
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C[C@@H](F)[C@@H](N)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H31FN8O5S/c1-10(3-12(33)6-31-9-27-28-29-31)17-18-11(2)20(19(23(36)37)32(18)22(17)35)38-13-4-16(26-5-13)21(34)30-7-14(24)15(25)8-30/h9-11,13-18,26H,3-8,25H2,1-2H3,(H,36,37)/t10-,11+,13-,14+,15-,16-,17+,18+/m0/s1
• InChIKey: MUUDHIMHYIZVAG-RQBSGMTHSA-N
• XLogP: -0.99
• TPSA: 176.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 163603267) is (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C[C@@H](F)[C@@H](N)C4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is MUUDHIMHYIZVAG-RQBSGMTHSA-N. The full InChI is InChI=1S/C23H31FN8O5S/c1-10(3-12(33)6-31-9-27-28-29-31)17-18-11(2)20(19(23(36)37)32(18)22(17)35)38-13-4-16(26-5-13)21(34)30-7-14(24)15(25)8-30/h9-11,13-18,26H,3-8,25H2,1-2H3,(H,36,37)/t10-,11+,13-,14+,15-,16-,17+,18+/m0/s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 550.62 g/mol, XLogP of -0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 163603267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).