2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-3,3-dimethylbutanoic acid

C27H31N7O9S4 — CID 88525409

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-3,3-dimethylbutanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-3,3-dimethylbutanoic acid (PubChem CID 88525409) has the molecular formula C27H31N7O9S4 and a molecular weight of 725.85 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-3,3-dimethylbutanoic acid
• PubChem CID: 88525409
• Molecular Formula: C27H31N7O9S4
• Molecular Weight: 725.85 g/mol
• Exact Mass: 725.11
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)C(O/N=C(\C(=O)NC1C(=O)N2C(OC(=O)O)=C(CSc3scnc3C(=O)N3CCCC3)CS[C@@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C27H31N7O9S4/c1-27(2,3)17(23(38)39)43-32-14(13-10-46-25(28)30-13)18(35)31-15-20(37)34-21(42-26(40)41)12(8-44-22(15)34)9-45-24-16(29-11-47-24)19(36)33-6-4-5-7-33/h10-11,15,17,22H,4-9H2,1-3H3,(H2,28,30)(H,31,35)(H,38,39)(H,40,41)/b32-14-/t15?,17?,22-/m0/s1
• InChIKey: ZXBDLFVBRFTURM-QRJIJOGGSA-N
• XLogP: 2.74
• TPSA: 226.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.85
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-3,3-dimethylbutanoic acid (CID 88525409) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-3,3-dimethylbutanoic acid is CC(C)(C)C(O/N=C(\C(=O)NC1C(=O)N2C(OC(=O)O)=C(CSc3scnc3C(=O)N3CCCC3)CS[C@@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-3,3-dimethylbutanoic acid?

The InChIKey is ZXBDLFVBRFTURM-QRJIJOGGSA-N. The full InChI is InChI=1S/C27H31N7O9S4/c1-27(2,3)17(23(38)39)43-32-14(13-10-46-25(28)30-13)18(35)31-15-20(37)34-21(42-26(40)41)12(8-44-22(15)34)9-45-24-16(29-11-47-24)19(36)33-6-4-5-7-33/h10-11,15,17,22H,4-9H2,1-3H3,(H2,28,30)(H,31,35)(H,38,39)(H,40,41)/b32-14-/t15?,17?,22-/m0/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-3,3-dimethylbutanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-3,3-dimethylbutanoic acid has a molecular weight of 725.85 g/mol, XLogP of 2.74, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-2-carboxyoxy-8-oxo-3-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 88525409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).