(6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H26ClN9O11S3 — CID 88625367

About (6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88625367) has the molecular formula C28H26ClN9O11S3 and a molecular weight of 796.22 g/mol. Its IUPAC name is (6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88625367
• Molecular Formula: C28H26ClN9O11S3
• Molecular Weight: 796.22 g/mol
• Exact Mass: 795.06
• IUPAC Name: (6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)O)=C(C(=S)c4nnc(NC(=O)CCl)s4)CS[C@H]32)c2ccc(O)c(O)c2)C(=O)C1=O
• InChI: InChI=1S/C28H26ClN9O11S3/c1-2-36-5-6-37(22(45)21(36)44)27(49)32-16(11-3-4-13(40)14(41)7-11)19(43)33-28(30-10-39)24(48)38-17(23(46)47)12(9-51-25(28)38)18(50)20-34-35-26(52-20)31-15(42)8-29/h3-4,7,10,16,25,40-41H,2,5-6,8-9H2,1H3,(H,30,39)(H,32,49)(H,33,43)(H,46,47)(H,31,35,42)/t16?,25-,28+/m0/s1
• InChIKey: DXBJGDSIRFWBOZ-ZBWBIDPPSA-N
• XLogP: -1.20
• TPSA: 280.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.22
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88625367) is (6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)O)=C(C(=S)c4nnc(NC(=O)CCl)s4)CS[C@H]32)c2ccc(O)c(O)c2)C(=O)C1=O.

What is the InChIKey of (6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DXBJGDSIRFWBOZ-ZBWBIDPPSA-N. The full InChI is InChI=1S/C28H26ClN9O11S3/c1-2-36-5-6-37(22(45)21(36)44)27(49)32-16(11-3-4-13(40)14(41)7-11)19(43)33-28(30-10-39)24(48)38-17(23(46)47)12(9-51-25(28)38)18(50)20-34-35-26(52-20)31-15(42)8-29/h3-4,7,10,16,25,40-41H,2,5-6,8-9H2,1H3,(H,30,39)(H,32,49)(H,33,43)(H,46,47)(H,31,35,42)/t16?,25-,28+/m0/s1.

What are the key properties of (6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 796.22 g/mol, XLogP of -1.20, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazole-2-carbothioyl]-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88625367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).