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

C22H31F2N7O5S — CID 164517517

About (4R,5S,6R)-3-[(3S,5S)-5-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-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-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 164517517) has the molecular formula C22H31F2N7O5S and a molecular weight of 543.60 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-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-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 164517517
• Molecular Formula: C22H31F2N7O5S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.21
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(\N)N1CCN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)NC(=O)C(F)F)[C@H]4[C@H]3C)CN2)CC1
• InChI: InChI=1S/C22H31F2N7O5S/c1-9-14-13(10(2)28-18(32)17(23)24)20(34)31(14)15(21(35)36)16(9)37-11-7-12(27-8-11)19(33)29-3-5-30(6-4-29)22(25)26/h9-14,17,27H,3-8H2,1-2H3,(H3,25,26)(H,28,32)(H,35,36)/t9-,10-,11+,12+,13-,14-/m1/s1
• InChIKey: UKKZQPJOXYPYRT-UYYXNEDZSA-N
• XLogP: -0.97
• TPSA: 172.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-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-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 164517517) is (4R,5S,6R)-3-[(3S,5S)-5-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-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-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-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-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(\N)N1CCN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)NC(=O)C(F)F)[C@H]4[C@H]3C)CN2)CC1.

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

The InChIKey is UKKZQPJOXYPYRT-UYYXNEDZSA-N. The full InChI is InChI=1S/C22H31F2N7O5S/c1-9-14-13(10(2)28-18(32)17(23)24)20(34)31(14)15(21(35)36)16(9)37-11-7-12(27-8-11)19(33)29-3-5-30(6-4-29)22(25)26/h9-14,17,27H,3-8H2,1-2H3,(H3,25,26)(H,28,32)(H,35,36)/t9-,10-,11+,12+,13-,14-/m1/s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-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-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-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 543.60 g/mol, XLogP of -0.97, 7 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-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-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 164517517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).