(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-diacetyloxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H26N10O12S4 — CID 131715875

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-diacetyloxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-diacetyloxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131715875) has the molecular formula C29H26N10O12S4 and a molecular weight of 834.85 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-diacetyloxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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-[2-[2-[(3,4-diacetyloxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131715875
• Molecular Formula: C29H26N10O12S4
• Molecular Weight: 834.85 g/mol
• Exact Mass: 834.06
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-diacetyloxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)Oc1ccc(C(=O)NC(=O)NNC(=O)CON=C(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nncs4)CS[C@H]23)c2csc(N)n2)cc1OC(C)=O
• InChI: InChI=1S/C29H26N10O12S4/c1-11(40)50-16-4-3-13(5-17(16)51-12(2)41)22(43)34-28(48)36-35-18(42)6-49-38-19(15-9-53-27(30)32-15)23(44)33-20-24(45)39-21(26(46)47)14(7-52-25(20)39)8-54-29-37-31-10-55-29/h3-5,9-10,20,25H,6-8H2,1-2H3,(H2,30,32)(H,33,44)(H,35,42)(H,46,47)(H2,34,36,43,48)/t20?,25-/m1/s1
• InChIKey: YRLBATYLRTWXDC-GBAXHLBXSA-N
• XLogP: -0.15
• TPSA: 312.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.85
LogP ≤ 5	-0.15
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-[2-[2-[(3,4-diacetyloxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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-[2-[2-[(3,4-diacetyloxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131715875) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-diacetyloxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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-[2-[2-[(3,4-diacetyloxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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-[2-[2-[(3,4-diacetyloxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Oc1ccc(C(=O)NC(=O)NNC(=O)CON=C(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nncs4)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-[2-[2-[(3,4-diacetyloxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YRLBATYLRTWXDC-GBAXHLBXSA-N. The full InChI is InChI=1S/C29H26N10O12S4/c1-11(40)50-16-4-3-13(5-17(16)51-12(2)41)22(43)34-28(48)36-35-18(42)6-49-38-19(15-9-53-27(30)32-15)23(44)33-20-24(45)39-21(26(46)47)14(7-52-25(20)39)8-54-29-37-31-10-55-29/h3-5,9-10,20,25H,6-8H2,1-2H3,(H2,30,32)(H,33,44)(H,35,42)(H,46,47)(H2,34,36,43,48)/t20?,25-/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-diacetyloxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-diacetyloxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 834.85 g/mol, XLogP of -0.15, 13 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-[2-[2-[(3,4-diacetyloxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131715875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).