(6S,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-(4-hydroxyphenyl)acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H26N8O9S3 — CID 88660994

About (6S,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-(4-hydroxyphenyl)acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-(4-hydroxyphenyl)acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88660994) has the molecular formula C26H26N8O9S3 and a molecular weight of 690.74 g/mol. Its IUPAC name is (6S,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-(4-hydroxyphenyl)acetyl]amino]-7-formamido-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: (6S,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-(4-hydroxyphenyl)acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88660994
• Molecular Formula: C26H26N8O9S3
• Molecular Weight: 690.74 g/mol
• Exact Mass: 690.10
• IUPAC Name: (6S,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-(4-hydroxyphenyl)acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1CCN(N(C=O)C(C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)O)=C(CSc4nncs4)CS[C@H]32)c2ccc(O)cc2)C(=O)C1=O
• InChI: InChI=1S/C26H26N8O9S3/c1-2-31-7-8-32(21(40)20(31)39)33(13-36)17(14-3-5-16(37)6-4-14)19(38)29-26(27-11-35)23(43)34-18(22(41)42)15(9-44-24(26)34)10-45-25-30-28-12-46-25/h3-6,11-13,17,24,37H,2,7-10H2,1H3,(H,27,35)(H,29,38)(H,41,42)/t17?,24-,26+/m0/s1
• InChIKey: QEJOUCIHEJOHJW-ZVWPDEHMSA-N
• XLogP: -1.05
• TPSA: 222.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.74
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-(4-hydroxyphenyl)acetyl]amino]-7-formamido-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 (6S,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-(4-hydroxyphenyl)acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88660994) is (6S,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-(4-hydroxyphenyl)acetyl]amino]-7-formamido-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 (6S,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-(4-hydroxyphenyl)acetyl]amino]-7-formamido-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 (6S,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-(4-hydroxyphenyl)acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(N(C=O)C(C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)O)=C(CSc4nncs4)CS[C@H]32)c2ccc(O)cc2)C(=O)C1=O.

What is the InChIKey of (6S,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-(4-hydroxyphenyl)acetyl]amino]-7-formamido-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 QEJOUCIHEJOHJW-ZVWPDEHMSA-N. The full InChI is InChI=1S/C26H26N8O9S3/c1-2-31-7-8-32(21(40)20(31)39)33(13-36)17(14-3-5-16(37)6-4-14)19(38)29-26(27-11-35)23(43)34-18(22(41)42)15(9-44-24(26)34)10-45-25-30-28-12-46-25/h3-6,11-13,17,24,37H,2,7-10H2,1H3,(H,27,35)(H,29,38)(H,41,42)/t17?,24-,26+/m0/s1.

What are the key properties of (6S,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-(4-hydroxyphenyl)acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-(4-hydroxyphenyl)acetyl]amino]-7-formamido-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 690.74 g/mol, XLogP of -1.05, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-(4-hydroxyphenyl)acetyl]amino]-7-formamido-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 88660994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).