[2-acetyloxy-4-[2-[[(6S,7R)-2-carboxyoxy-7-formamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenyl] acetate

C31H32N8O13S3 — CID 88644456

About [2-acetyloxy-4-[2-[[(6S,7R)-2-carboxyoxy-7-formamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenyl] acetate

[2-acetyloxy-4-[2-[[(6S,7R)-2-carboxyoxy-7-formamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenyl] acetate (PubChem CID 88644456) has the molecular formula C31H32N8O13S3 and a molecular weight of 820.84 g/mol. Its IUPAC name is [2-acetyloxy-4-[2-[[(6S,7R)-2-carboxyoxy-7-formamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-acetyloxy-4-[2-[[(6S,7R)-2-carboxyoxy-7-formamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenyl] acetate
• PubChem CID: 88644456
• Molecular Formula: C31H32N8O13S3
• Molecular Weight: 820.84 g/mol
• Exact Mass: 820.13
• IUPAC Name: [2-acetyloxy-4-[2-[[(6S,7R)-2-carboxyoxy-7-formamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenyl] acetate
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@]2(NC=O)C(=O)N3C(OC(=O)O)=C(CSc4nnc(C)s4)CS[C@H]32)c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)C1=O
• InChI: InChI=1S/C31H32N8O13S3/c1-5-37-8-9-38(24(45)23(37)44)28(47)33-21(17-6-7-19(50-15(3)41)20(10-17)51-16(4)42)22(43)34-31(32-13-40)26(46)39-25(52-30(48)49)18(11-53-27(31)39)12-54-29-36-35-14(2)55-29/h6-7,10,13,21,27H,5,8-9,11-12H2,1-4H3,(H,32,40)(H,33,47)(H,34,43)(H,48,49)/t21?,27-,31+/m0/s1
• InChIKey: OGSZCKVUEWFFNH-HYNSAYJUSA-N
• XLogP: 0.31
• TPSA: 273.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.84
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[2-[[(6S,7R)-2-carboxyoxy-7-formamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenyl] acetate?

The IUPAC name of [2-acetyloxy-4-[2-[[(6S,7R)-2-carboxyoxy-7-formamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenyl] acetate (CID 88644456) is [2-acetyloxy-4-[2-[[(6S,7R)-2-carboxyoxy-7-formamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenyl] acetate.

What is the SMILES notation for [2-acetyloxy-4-[2-[[(6S,7R)-2-carboxyoxy-7-formamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenyl] acetate?

The canonical SMILES for [2-acetyloxy-4-[2-[[(6S,7R)-2-carboxyoxy-7-formamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenyl] acetate is CCN1CCN(C(=O)NC(C(=O)N[C@]2(NC=O)C(=O)N3C(OC(=O)O)=C(CSc4nnc(C)s4)CS[C@H]32)c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)C1=O.

What is the InChIKey of [2-acetyloxy-4-[2-[[(6S,7R)-2-carboxyoxy-7-formamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenyl] acetate?

The InChIKey is OGSZCKVUEWFFNH-HYNSAYJUSA-N. The full InChI is InChI=1S/C31H32N8O13S3/c1-5-37-8-9-38(24(45)23(37)44)28(47)33-21(17-6-7-19(50-15(3)41)20(10-17)51-16(4)42)22(43)34-31(32-13-40)26(46)39-25(52-30(48)49)18(11-53-27(31)39)12-54-29-36-35-14(2)55-29/h6-7,10,13,21,27H,5,8-9,11-12H2,1-4H3,(H,32,40)(H,33,47)(H,34,43)(H,48,49)/t21?,27-,31+/m0/s1.

What are the key properties of [2-acetyloxy-4-[2-[[(6S,7R)-2-carboxyoxy-7-formamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenyl] acetate?

[2-acetyloxy-4-[2-[[(6S,7R)-2-carboxyoxy-7-formamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenyl] acetate has a molecular weight of 820.84 g/mol, XLogP of 0.31, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-4-[2-[[(6S,7R)-2-carboxyoxy-7-formamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoethyl]phenyl] acetate is sourced from PubChem (CID 88644456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).