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

C20H18N4O9S2 — CID 154412156

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

(6R)-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154412156) has the molecular formula C20H18N4O9S2 and a molecular weight of 522.52 g/mol. Its IUPAC name is (6R)-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154412156
• Molecular Formula: C20H18N4O9S2
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.05
• IUPAC Name: (6R)-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(O)c4ccc(O)cc4)[C@H]3SC2)o1
• InChI: InChI=1S/C20H18N4O9S2/c25-10-3-1-8(2-4-10)15(28)16(29)21-13-17(30)24-14(19(31)32)9(6-34-18(13)24)7-35-20-23-22-11(33-20)5-12(26)27/h1-4,13,15,18,25,28H,5-7H2,(H,21,29)(H,26,27)(H,31,32)/t13?,15?,18-/m1/s1
• InChIKey: CIJNKFIUDJJABE-LEHRNKBSSA-N
• XLogP: -0.03
• TPSA: 203.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (6R)-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154412156) is (6R)-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(O)c4ccc(O)cc4)[C@H]3SC2)o1.

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

The InChIKey is CIJNKFIUDJJABE-LEHRNKBSSA-N. The full InChI is InChI=1S/C20H18N4O9S2/c25-10-3-1-8(2-4-10)15(28)16(29)21-13-17(30)24-14(19(31)32)9(6-34-18(13)24)7-35-20-23-22-11(33-20)5-12(26)27/h1-4,13,15,18,25,28H,5-7H2,(H,21,29)(H,26,27)(H,31,32)/t13?,15?,18-/m1/s1.

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

(6R)-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 522.52 g/mol, XLogP of -0.03, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154412156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).