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

C23H33N11O5S — CID 164517534

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

(4R,5S,6R)-3-[(3S,5S)-5-[[(3R)-3-aminopyrrolidin-1-yl]-methanimidoylcarbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 164517534) has the molecular formula C23H33N11O5S and a molecular weight of 575.66 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[[(3R)-3-aminopyrrolidin-1-yl]-methanimidoylcarbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-[[(3R)-3-aminopyrrolidin-1-yl]-methanimidoylcarbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 164517534
• Molecular Formula: C23H33N11O5S
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.24
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[[(3R)-3-aminopyrrolidin-1-yl]-methanimidoylcarbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: [H]/N=C/N(C(=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)NC(=O)Cn4cnnn4)[C@H]3[C@H]2C)CN1)N1CC[C@@H](N)C1
• InChI: InChI=1S/C23H33N11O5S/c1-11-18-17(12(2)28-16(35)8-31-10-27-29-30-31)22(37)34(18)19(23(38)39)20(11)40-14-5-15(26-6-14)21(36)33(9-24)32-4-3-13(25)7-32/h9-15,17-18,24,26H,3-8,25H2,1-2H3,(H,28,35)(H,38,39)/b24-9+/t11-,12-,13-,14+,15+,17-,18-/m1/s1
• InChIKey: OOLNVUHCCXIMLR-RELHEPIFSA-N
• XLogP: -2.20
• TPSA: 215.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[[(3R)-3-aminopyrrolidin-1-yl]-methanimidoylcarbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[[(3R)-3-aminopyrrolidin-1-yl]-methanimidoylcarbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 164517534) is (4R,5S,6R)-3-[(3S,5S)-5-[[(3R)-3-aminopyrrolidin-1-yl]-methanimidoylcarbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-[[(3R)-3-aminopyrrolidin-1-yl]-methanimidoylcarbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C/N(C(=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)NC(=O)Cn4cnnn4)[C@H]3[C@H]2C)CN1)N1CC[C@@H](N)C1.

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

The InChIKey is OOLNVUHCCXIMLR-RELHEPIFSA-N. The full InChI is InChI=1S/C23H33N11O5S/c1-11-18-17(12(2)28-16(35)8-31-10-27-29-30-31)22(37)34(18)19(23(38)39)20(11)40-14-5-15(26-6-14)21(36)33(9-24)32-4-3-13(25)7-32/h9-15,17-18,24,26H,3-8,25H2,1-2H3,(H,28,35)(H,38,39)/b24-9+/t11-,12-,13-,14+,15+,17-,18-/m1/s1.

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

(4R,5S,6R)-3-[(3S,5S)-5-[[(3R)-3-aminopyrrolidin-1-yl]-methanimidoylcarbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 575.66 g/mol, XLogP of -2.20, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[[(3R)-3-aminopyrrolidin-1-yl]-methanimidoylcarbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 164517534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).