(4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-1-carbonyl]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

C24H34N10O6S — CID 158017598

About (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-1-carbonyl]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-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-1-carbonyl]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 158017598) has the molecular formula C24H34N10O6S and a molecular weight of 590.67 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-1-carbonyl]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-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-1-carbonyl]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: 158017598
• Molecular Formula: C24H34N10O6S
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.24
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-1-carbonyl]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[C@H]1CN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)NC(=O)Cn5cnnn5)[C@H]4[C@H]3C)CN2)C[C@@H]1O
• InChI: InChI=1S/C24H34N10O6S/c1-10-19-18(11(2)29-17(36)8-33-9-28-30-31-33)23(38)34(19)20(24(39)40)21(10)41-13-4-14(27-5-13)22(37)32-6-12(3-16(25)26)15(35)7-32/h9-15,18-19,27,35H,3-8H2,1-2H3,(H3,25,26)(H,29,36)(H,39,40)/t10-,11-,12+,13+,14+,15+,18-,19-/m1/s1
• InChIKey: FFQVXCQYJQBYDA-YJCQFRRCSA-N
• XLogP: -2.44
• TPSA: 232.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-1-carbonyl]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-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-1-carbonyl]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 158017598) is (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-1-carbonyl]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-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-1-carbonyl]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-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-1-carbonyl]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[C@H]1CN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)NC(=O)Cn5cnnn5)[C@H]4[C@H]3C)CN2)C[C@@H]1O.

What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-1-carbonyl]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 FFQVXCQYJQBYDA-YJCQFRRCSA-N. The full InChI is InChI=1S/C24H34N10O6S/c1-10-19-18(11(2)29-17(36)8-33-9-28-30-31-33)23(38)34(19)20(24(39)40)21(10)41-13-4-14(27-5-13)22(37)32-6-12(3-16(25)26)15(35)7-32/h9-15,18-19,27,35H,3-8H2,1-2H3,(H3,25,26)(H,29,36)(H,39,40)/t10-,11-,12+,13+,14+,15+,18-,19-/m1/s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-1-carbonyl]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-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-1-carbonyl]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 590.67 g/mol, XLogP of -2.44, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-1-carbonyl]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 158017598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).