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

C23H33F2N5O5S — CID 170349286

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

(4R,5S,6R)-3-[(3S,5S)-5-[[[(1S,3R)-3-aminocyclopentanecarbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170349286) has the molecular formula C23H33F2N5O5S and a molecular weight of 529.61 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[[[(1S,3R)-3-aminocyclopentanecarbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-[[[(1S,3R)-3-aminocyclopentanecarbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170349286
• Molecular Formula: C23H33F2N5O5S
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.22
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[[[(1S,3R)-3-aminocyclopentanecarbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(NC(=O)C(F)F)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNC(=O)[C@H]4CC[C@@H](N)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H33F2N5O5S/c1-9-16-15(10(2)29-21(32)19(24)25)22(33)30(16)17(23(34)35)18(9)36-14-6-13(27-8-14)7-28-20(31)11-3-4-12(26)5-11/h9-16,19,27H,3-8,26H2,1-2H3,(H,28,31)(H,29,32)(H,34,35)/t9-,10?,11+,12-,13+,14+,15-,16-/m1/s1
• InChIKey: ZGYHLSKJEZOJQP-SETIHWKYSA-N
• XLogP: 0.24
• TPSA: 153.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[[[(1S,3R)-3-aminocyclopentanecarbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170349286) is (4R,5S,6R)-3-[(3S,5S)-5-[[[(1S,3R)-3-aminocyclopentanecarbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

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

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

The InChIKey is ZGYHLSKJEZOJQP-SETIHWKYSA-N. The full InChI is InChI=1S/C23H33F2N5O5S/c1-9-16-15(10(2)29-21(32)19(24)25)22(33)30(16)17(23(34)35)18(9)36-14-6-13(27-8-14)7-28-20(31)11-3-4-12(26)5-11/h9-16,19,27H,3-8,26H2,1-2H3,(H,28,31)(H,29,32)(H,34,35)/t9-,10?,11+,12-,13+,14+,15-,16-/m1/s1.

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

(4R,5S,6R)-3-[(3S,5S)-5-[[[(1S,3R)-3-aminocyclopentanecarbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 529.61 g/mol, XLogP of 0.24, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[[[(1S,3R)-3-aminocyclopentanecarbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170349286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).