(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-diacetyloxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(3-carboxy-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C37H36N10O13S3 — CID 154417188

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-diacetyloxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(3-carboxy-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-diacetyloxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(3-carboxy-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154417188) has the molecular formula C37H36N10O13S3 and a molecular weight of 924.95 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-diacetyloxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(3-carboxy-5,6-dimethylpyrazolo[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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-diacetyloxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(3-carboxy-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154417188
• Molecular Formula: C37H36N10O13S3
• Molecular Weight: 924.95 g/mol
• Exact Mass: 924.16
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-diacetyloxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(3-carboxy-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)Oc1ccc(C(=O)NNC(=O)C(C)(C)ON=C(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4c(C)c(C)nc5c(C(=O)O)cnn45)CS[C@H]23)c2csc(N)n2)cc1OC(C)=O
• InChI: InChI=1S/C37H36N10O13S3/c1-14-15(2)40-27-20(33(53)54)10-39-47(27)31(14)61-11-19-12-62-32-25(30(52)46(32)26(19)34(55)56)42-29(51)24(21-13-63-36(38)41-21)45-60-37(5,6)35(57)44-43-28(50)18-7-8-22(58-16(3)48)23(9-18)59-17(4)49/h7-10,13,25,32H,11-12H2,1-6H3,(H2,38,41)(H,42,51)(H,43,50)(H,44,57)(H,53,54)(H,55,56)/t25?,32-/m1/s1
• InChIKey: AAWWYADDOGWKMR-YNKGCYCKSA-N
• XLogP: 1.43
• TPSA: 325.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.95
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-diacetyloxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(3-carboxy-5,6-dimethylpyrazolo[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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-diacetyloxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(3-carboxy-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154417188) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-diacetyloxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(3-carboxy-5,6-dimethylpyrazolo[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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-diacetyloxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(3-carboxy-5,6-dimethylpyrazolo[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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-diacetyloxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(3-carboxy-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Oc1ccc(C(=O)NNC(=O)C(C)(C)ON=C(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4c(C)c(C)nc5c(C(=O)O)cnn45)CS[C@H]23)c2csc(N)n2)cc1OC(C)=O.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-diacetyloxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(3-carboxy-5,6-dimethylpyrazolo[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 AAWWYADDOGWKMR-YNKGCYCKSA-N. The full InChI is InChI=1S/C37H36N10O13S3/c1-14-15(2)40-27-20(33(53)54)10-39-47(27)31(14)61-11-19-12-62-32-25(30(52)46(32)26(19)34(55)56)42-29(51)24(21-13-63-36(38)41-21)45-60-37(5,6)35(57)44-43-28(50)18-7-8-22(58-16(3)48)23(9-18)59-17(4)49/h7-10,13,25,32H,11-12H2,1-6H3,(H2,38,41)(H,42,51)(H,43,50)(H,44,57)(H,53,54)(H,55,56)/t25?,32-/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-diacetyloxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(3-carboxy-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-diacetyloxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(3-carboxy-5,6-dimethylpyrazolo[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 924.95 g/mol, XLogP of 1.43, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-diacetyloxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(3-carboxy-5,6-dimethylpyrazolo[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 154417188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).