(6R)-7-[[2-amino-2-[3-(carbamoylamino)phenyl]acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H21N7O9S3 — CID 88806935

About (6R)-7-[[2-amino-2-[3-(carbamoylamino)phenyl]acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-amino-2-[3-(carbamoylamino)phenyl]acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88806935) has the molecular formula C20H21N7O9S3 and a molecular weight of 599.63 g/mol. Its IUPAC name is (6R)-7-[[2-amino-2-[3-(carbamoylamino)phenyl]acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-amino-2-[3-(carbamoylamino)phenyl]acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88806935
• Molecular Formula: C20H21N7O9S3
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.06
• IUPAC Name: (6R)-7-[[2-amino-2-[3-(carbamoylamino)phenyl]acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)Nc1cccc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(CS(=O)(=O)O)o4)CS[C@H]23)c1
• InChI: InChI=1S/C20H21N7O9S3/c21-12(8-2-1-3-10(4-8)23-19(22)32)15(28)24-13-16(29)27-14(18(30)31)9(5-37-17(13)27)6-38-20-26-25-11(36-20)7-39(33,34)35/h1-4,12-13,17H,5-7,21H2,(H,24,28)(H,30,31)(H3,22,23,32)(H,33,34,35)/t12?,13?,17-/m1/s1
• InChIKey: VYEIIORBYMJLCX-QWQCLYJRSA-N
• XLogP: -0.52
• TPSA: 261.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-amino-2-[3-(carbamoylamino)phenyl]acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-amino-2-[3-(carbamoylamino)phenyl]acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88806935) is (6R)-7-[[2-amino-2-[3-(carbamoylamino)phenyl]acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-amino-2-[3-(carbamoylamino)phenyl]acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)Nc1cccc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(CS(=O)(=O)O)o4)CS[C@H]23)c1.

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

The InChIKey is VYEIIORBYMJLCX-QWQCLYJRSA-N. The full InChI is InChI=1S/C20H21N7O9S3/c21-12(8-2-1-3-10(4-8)23-19(22)32)15(28)24-13-16(29)27-14(18(30)31)9(5-37-17(13)27)6-38-20-26-25-11(36-20)7-39(33,34)35/h1-4,12-13,17H,5-7,21H2,(H,24,28)(H,30,31)(H3,22,23,32)(H,33,34,35)/t12?,13?,17-/m1/s1.

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

(6R)-7-[[2-amino-2-[3-(carbamoylamino)phenyl]acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 599.63 g/mol, XLogP of -0.52, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-amino-2-[3-(carbamoylamino)phenyl]acetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88806935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).