(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H26N10O7S3 — CID 57230094

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57230094) has the molecular formula C25H26N10O7S3 and a molecular weight of 674.75 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57230094
• Molecular Formula: C25H26N10O7S3
• Molecular Weight: 674.75 g/mol
• Exact Mass: 674.11
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC(=O)C(C)(C)C)c4csc(N)n4)[C@H]3SC2)n2nc(C(N)=O)nc2n1
• InChI: InChI=1S/C25H26N10O7S3/c1-9-5-12(35-24(28-9)31-17(32-35)16(26)36)43-6-10-7-44-20-14(19(38)34(20)15(10)21(39)40)30-18(37)13(11-8-45-23(27)29-11)33-42-22(41)25(2,3)4/h5,8,14,20H,6-7H2,1-4H3,(H2,26,36)(H2,27,29)(H,30,37)(H,39,40)/t14-,20-/m1/s1
• InChIKey: CEKQTIKCWPPQMU-JLTOFOAXSA-N
• XLogP: 0.39
• TPSA: 250.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.75
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57230094) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC(=O)C(C)(C)C)c4csc(N)n4)[C@H]3SC2)n2nc(C(N)=O)nc2n1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CEKQTIKCWPPQMU-JLTOFOAXSA-N. The full InChI is InChI=1S/C25H26N10O7S3/c1-9-5-12(35-24(28-9)31-17(32-35)16(26)36)43-6-10-7-44-20-14(19(38)34(20)15(10)21(39)40)30-18(37)13(11-8-45-23(27)29-11)33-42-22(41)25(2,3)4/h5,8,14,20H,6-7H2,1-4H3,(H2,26,36)(H2,27,29)(H,30,37)(H,39,40)/t14-,20-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 674.75 g/mol, XLogP of 0.39, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57230094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).