(6S)-7-[3-[2-(aminomethyl)cyclohexen-1-yl]propanoylamino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H27N7O6S2 — CID 22818269

About (6S)-7-[3-[2-(aminomethyl)cyclohexen-1-yl]propanoylamino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[3-[2-(aminomethyl)cyclohexen-1-yl]propanoylamino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22818269) has the molecular formula C21H27N7O6S2 and a molecular weight of 537.62 g/mol. Its IUPAC name is (6S)-7-[3-[2-(aminomethyl)cyclohexen-1-yl]propanoylamino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[3-[2-(aminomethyl)cyclohexen-1-yl]propanoylamino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22818269
• Molecular Formula: C21H27N7O6S2
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.15
• IUPAC Name: (6S)-7-[3-[2-(aminomethyl)cyclohexen-1-yl]propanoylamino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCC1=C(CCC(=O)NC2C(=O)N3C(C(=O)O)=C(C(CC(=O)O)Sc4nn[nH]n4)CS[C@@H]23)CCCC1
• InChI: InChI=1S/C21H27N7O6S2/c22-8-11-4-2-1-3-10(11)5-6-14(29)23-16-18(32)28-17(20(33)34)12(9-35-19(16)28)13(7-15(30)31)36-21-24-26-27-25-21/h13,16,19H,1-9,22H2,(H,23,29)(H,30,31)(H,33,34)(H,24,25,26,27)/t13?,16?,19-/m0/s1
• InChIKey: ZNGWCJFENLZZGK-ZVYVSMAVSA-N
• XLogP: 0.48
• TPSA: 204.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[3-[2-(aminomethyl)cyclohexen-1-yl]propanoylamino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[3-[2-(aminomethyl)cyclohexen-1-yl]propanoylamino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22818269) is (6S)-7-[3-[2-(aminomethyl)cyclohexen-1-yl]propanoylamino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[3-[2-(aminomethyl)cyclohexen-1-yl]propanoylamino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[3-[2-(aminomethyl)cyclohexen-1-yl]propanoylamino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCC1=C(CCC(=O)NC2C(=O)N3C(C(=O)O)=C(C(CC(=O)O)Sc4nn[nH]n4)CS[C@@H]23)CCCC1.

What is the InChIKey of (6S)-7-[3-[2-(aminomethyl)cyclohexen-1-yl]propanoylamino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZNGWCJFENLZZGK-ZVYVSMAVSA-N. The full InChI is InChI=1S/C21H27N7O6S2/c22-8-11-4-2-1-3-10(11)5-6-14(29)23-16-18(32)28-17(20(33)34)12(9-35-19(16)28)13(7-15(30)31)36-21-24-26-27-25-21/h13,16,19H,1-9,22H2,(H,23,29)(H,30,31)(H,33,34)(H,24,25,26,27)/t13?,16?,19-/m0/s1.

What are the key properties of (6S)-7-[3-[2-(aminomethyl)cyclohexen-1-yl]propanoylamino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[3-[2-(aminomethyl)cyclohexen-1-yl]propanoylamino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 537.62 g/mol, XLogP of 0.48, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[3-[2-(aminomethyl)cyclohexen-1-yl]propanoylamino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22818269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).