(6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C20H23N5O7S2 — CID 70620370

About (6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70620370) has the molecular formula C20H23N5O7S2 and a molecular weight of 509.57 g/mol. Its IUPAC name is (6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70620370
• Molecular Formula: C20H23N5O7S2
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.10
• IUPAC Name: (6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: NCC(=O)N(C1=CCC=CC1)C1C(=O)N2CC(CSc3nnc(CC(=O)O)o3)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C20H23N5O7S2/c21-7-13(26)25(11-4-2-1-3-5-11)15-16(29)24-8-20(18(30)31,9-33-17(15)24)10-34-19-23-22-12(32-19)6-14(27)28/h1-2,5,15,17H,3-4,6-10,21H2,(H,27,28)(H,30,31)/t15?,17-,20?/m1/s1
• InChIKey: SXHNPWNFVHNXES-RYZJOYRSSA-N
• XLogP: 0.16
• TPSA: 180.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	3
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 (6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70620370) is (6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NCC(=O)N(C1=CCC=CC1)C1C(=O)N2CC(CSc3nnc(CC(=O)O)o3)(C(=O)O)CS[C@H]12.

What is the InChIKey of (6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is SXHNPWNFVHNXES-RYZJOYRSSA-N. The full InChI is InChI=1S/C20H23N5O7S2/c21-7-13(26)25(11-4-2-1-3-5-11)15-16(29)24-8-20(18(30)31,9-33-17(15)24)10-34-19-23-22-12(32-19)6-14(27)28/h1-2,5,15,17H,3-4,6-10,21H2,(H,27,28)(H,30,31)/t15?,17-,20?/m1/s1.

What are the key properties of (6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 509.57 g/mol, XLogP of 0.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[(2-aminoacetyl)-cyclohexa-1,4-dien-1-ylamino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70620370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).