(6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H33N3O8S — CID 22814230

About (6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22814230) has the molecular formula C22H33N3O8S and a molecular weight of 499.59 g/mol. Its IUPAC name is (6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22814230
• Molecular Formula: C22H33N3O8S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.20
• IUPAC Name: (6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCCCCCC(=O)NC(CCCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@@H]12)C(=O)O
• InChI: InChI=1S/C22H33N3O8S/c1-2-3-4-5-6-9-15(27)23-14(21(30)31)8-7-10-16(28)24-17-19(29)25-18(22(32)33)13(11-26)12-34-20(17)25/h14,17,20,26H,2-12H2,1H3,(H,23,27)(H,24,28)(H,30,31)(H,32,33)/t14?,17-,20+/m1/s1
• InChIKey: CQYCRRTTXOJUBP-SBCCGAISSA-N
• XLogP: 0.82
• TPSA: 173.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22814230) is (6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCCCC(=O)NC(CCCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@@H]12)C(=O)O.

What is the InChIKey of (6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CQYCRRTTXOJUBP-SBCCGAISSA-N. The full InChI is InChI=1S/C22H33N3O8S/c1-2-3-4-5-6-9-15(27)23-14(21(30)31)8-7-10-16(28)24-17-19(29)25-18(22(32)33)13(11-26)12-34-20(17)25/h14,17,20,26H,2-12H2,1H3,(H,23,27)(H,24,28)(H,30,31)(H,32,33)/t14?,17-,20+/m1/s1.

What are the key properties of (6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 499.59 g/mol, XLogP of 0.82, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22814230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).