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

C21H28F2N4O7S — CID 164517507

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

(4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 164517507) has the molecular formula C21H28F2N4O7S and a molecular weight of 518.54 g/mol. Its IUPAC name is (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 164517507
• Molecular Formula: C21H28F2N4O7S
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.16
• IUPAC Name: (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](NC(=O)C(F)F)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C[C@H](O)[C@@H](O)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C21H28F2N4O7S/c1-7-14-13(8(2)25-18(30)17(22)23)20(32)27(14)15(21(33)34)16(7)35-9-3-10(24-4-9)19(31)26-5-11(28)12(29)6-26/h7-14,17,24,28-29H,3-6H2,1-2H3,(H,25,30)(H,33,34)/t7-,8-,9+,10+,11+,12+,13-,14-/m1/s1
• InChIKey: ZKVJYHIWCNKNRP-OSULWJEZSA-N
• XLogP: -1.44
• TPSA: 159.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 164517507) is (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

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

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

The InChIKey is ZKVJYHIWCNKNRP-OSULWJEZSA-N. The full InChI is InChI=1S/C21H28F2N4O7S/c1-7-14-13(8(2)25-18(30)17(22)23)20(32)27(14)15(21(33)34)16(7)35-9-3-10(24-4-9)19(31)26-5-11(28)12(29)6-26/h7-14,17,24,28-29H,3-6H2,1-2H3,(H,25,30)(H,33,34)/t7-,8-,9+,10+,11+,12+,13-,14-/m1/s1.

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

(4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 518.54 g/mol, XLogP of -1.44, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 164517507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).