(6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H27N13O8S2 — CID 22821257

About (6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22821257) has the molecular formula C26H27N13O8S2 and a molecular weight of 713.72 g/mol. Its IUPAC name is (6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22821257
• Molecular Formula: C26H27N13O8S2
• Molecular Weight: 713.72 g/mol
• Exact Mass: 713.15
• IUPAC Name: (6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4Cc4nn[nH]n4)CS[C@@H]23)c2ccc(O)cc2)C(=O)C1=O
• InChI: InChI=1S/C26H27N13O8S2/c1-2-36-7-8-37(22(44)21(36)43)25(47)28-16(12-3-5-14(40)6-4-12)19(41)27-17-20(42)39-18(24(45)46)13(10-48-23(17)39)11-49-26-31-34-35-38(26)9-15-29-32-33-30-15/h3-6,16-17,23,40H,2,7-11H2,1H3,(H,27,41)(H,28,47)(H,45,46)(H,29,30,32,33)/t16?,17?,23-/m0/s1
• InChIKey: KYSPJCNSKGNREM-OCJFHSIUSA-N
• XLogP: -2.09
• TPSA: 274.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.72
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22821257) is (6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4Cc4nn[nH]n4)CS[C@@H]23)c2ccc(O)cc2)C(=O)C1=O.

What is the InChIKey of (6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KYSPJCNSKGNREM-OCJFHSIUSA-N. The full InChI is InChI=1S/C26H27N13O8S2/c1-2-36-7-8-37(22(44)21(36)43)25(47)28-16(12-3-5-14(40)6-4-12)19(41)27-17-20(42)39-18(24(45)46)13(10-48-23(17)39)11-49-26-31-34-35-38(26)9-15-29-32-33-30-15/h3-6,16-17,23,40H,2,7-11H2,1H3,(H,27,41)(H,28,47)(H,45,46)(H,29,30,32,33)/t16?,17?,23-/m0/s1.

What are the key properties of (6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 713.72 g/mol, XLogP of -2.09, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22821257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).