(6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H24N10O6S2 — CID 56996574

About (6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56996574) has the molecular formula C22H24N10O6S2 and a molecular weight of 588.63 g/mol. Its IUPAC name is (6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 56996574
• Molecular Formula: C22H24N10O6S2
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.13
• IUPAC Name: (6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccc(N)cc3)[C@@H]2SC1
• InChI: InChI=1S/C22H24N10O6S2/c1-30-22(27-28-29-30)40-9-11-8-39-18-14(17(34)32(18)15(11)19(35)36)25-16(33)13(10-2-4-12(23)5-3-10)26-21(38)31-7-6-24-20(31)37/h2-5,13-14,18H,6-9,23H2,1H3,(H,24,37)(H,25,33)(H,26,38)(H,35,36)/t13-,14-,18+/m1/s1
• InChIKey: FFZFSLIVZAEHJO-LBTNJELSSA-N
• XLogP: -0.90
• TPSA: 217.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56996574) is (6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccc(N)cc3)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FFZFSLIVZAEHJO-LBTNJELSSA-N. The full InChI is InChI=1S/C22H24N10O6S2/c1-30-22(27-28-29-30)40-9-11-8-39-18-14(17(34)32(18)15(11)19(35)36)25-16(33)13(10-2-4-12(23)5-3-10)26-21(38)31-7-6-24-20(31)37/h2-5,13-14,18H,6-9,23H2,1H3,(H,24,37)(H,25,33)(H,26,38)(H,35,36)/t13-,14-,18+/m1/s1.

What are the key properties of (6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 588.63 g/mol, XLogP of -0.90, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2R)-2-(4-aminophenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56996574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).