(6S)-7-[[2-(2-aminocyclohexa-1,4-dien-1-yl)acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H21N5O7S2 — CID 70620368

About (6S)-7-[[2-(2-aminocyclohexa-1,4-dien-1-yl)acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-aminocyclohexa-1,4-dien-1-yl)acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70620368) has the molecular formula C20H21N5O7S2 and a molecular weight of 507.55 g/mol. Its IUPAC name is (6S)-7-[[2-(2-aminocyclohexa-1,4-dien-1-yl)acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-aminocyclohexa-1,4-dien-1-yl)acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70620368
• Molecular Formula: C20H21N5O7S2
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.09
• IUPAC Name: (6S)-7-[[2-(2-aminocyclohexa-1,4-dien-1-yl)acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC1=C(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(CC(=O)O)o4)CS[C@@H]23)CC=CC1
• InChI: InChI=1S/C20H21N5O7S2/c21-11-4-2-1-3-9(11)5-12(26)22-15-17(29)25-16(19(30)31)10(7-33-18(15)25)8-34-20-24-23-13(32-20)6-14(27)28/h1-2,15,18H,3-8,21H2,(H,22,26)(H,27,28)(H,30,31)/t15?,18-/m0/s1
• InChIKey: NQLRUTHAPWYKAE-PKHIMPSTSA-N
• XLogP: 0.48
• TPSA: 188.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	4
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-[[2-(2-aminocyclohexa-1,4-dien-1-yl)acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-aminocyclohexa-1,4-dien-1-yl)acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70620368) is (6S)-7-[[2-(2-aminocyclohexa-1,4-dien-1-yl)acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(2-aminocyclohexa-1,4-dien-1-yl)acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-aminocyclohexa-1,4-dien-1-yl)acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1=C(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(CC(=O)O)o4)CS[C@@H]23)CC=CC1.

What is the InChIKey of (6S)-7-[[2-(2-aminocyclohexa-1,4-dien-1-yl)acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NQLRUTHAPWYKAE-PKHIMPSTSA-N. The full InChI is InChI=1S/C20H21N5O7S2/c21-11-4-2-1-3-9(11)5-12(26)22-15-17(29)25-16(19(30)31)10(7-33-18(15)25)8-34-20-24-23-13(32-20)6-14(27)28/h1-2,15,18H,3-8,21H2,(H,22,26)(H,27,28)(H,30,31)/t15?,18-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-aminocyclohexa-1,4-dien-1-yl)acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(2-aminocyclohexa-1,4-dien-1-yl)acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 507.55 g/mol, XLogP of 0.48, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-aminocyclohexa-1,4-dien-1-yl)acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70620368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).