(8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid

C26H28N8O8S2 — CID 91286249

About (8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid

(8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid (PubChem CID 91286249) has the molecular formula C26H28N8O8S2 and a molecular weight of 644.69 g/mol. Its IUPAC name is (8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid.

Molecular Properties

• Compound Name: (8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid
• PubChem CID: 91286249
• Molecular Formula: C26H28N8O8S2
• Molecular Weight: 644.69 g/mol
• Exact Mass: 644.15
• IUPAC Name: (8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid
• SMILES: CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)C3=C(C(=O)O)C(CSc4nnnn4C)CSC32)c2ccc(O)cc2)C(=O)C1=O
• InChI: InChI=1S/C26H28N8O8S2/c1-3-33-8-9-34(23(39)22(33)38)25(42)28-17(12-4-6-14(35)7-5-12)21(37)27-18-19(36)16-15(24(40)41)13(10-43-20(16)18)11-44-26-29-30-31-32(26)2/h4-7,13,17-18,20,35H,3,8-11H2,1-2H3,(H,27,37)(H,28,42)(H,40,41)/t13?,17-,18-,20?/m1/s1
• InChIKey: QBTJZDAAEAEROV-MUPWLQFTSA-N
• XLogP: -0.67
• TPSA: 217.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.69
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid?

The IUPAC name of (8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid (CID 91286249) is (8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid.

What is the SMILES notation for (8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid?

The canonical SMILES for (8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid is CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)C3=C(C(=O)O)C(CSc4nnnn4C)CSC32)c2ccc(O)cc2)C(=O)C1=O.

What is the InChIKey of (8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid?

The InChIKey is QBTJZDAAEAEROV-MUPWLQFTSA-N. The full InChI is InChI=1S/C26H28N8O8S2/c1-3-33-8-9-34(23(39)22(33)38)25(42)28-17(12-4-6-14(35)7-5-12)21(37)27-18-19(36)16-15(24(40)41)13(10-43-20(16)18)11-44-26-29-30-31-32(26)2/h4-7,13,17-18,20,35H,3,8-11H2,1-2H3,(H,27,37)(H,28,42)(H,40,41)/t13?,17-,18-,20?/m1/s1.

What are the key properties of (8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid?

(8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid has a molecular weight of 644.69 g/mol, XLogP of -0.67, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid is sourced from PubChem (CID 91286249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).