(7S)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H26N10O8S2 — CID 88737906

About (7S)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88737906) has the molecular formula C28H26N10O8S2 and a molecular weight of 694.71 g/mol. Its IUPAC name is (7S)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88737906
• Molecular Formula: C28H26N10O8S2
• Molecular Weight: 694.71 g/mol
• Exact Mass: 694.14
• IUPAC Name: (7S)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(NC(=O)N3CCN(/N=C/c4ccccc4)C(=O)C3=O)c3ccco3)C2SC1
• InChI: InChI=1S/C28H26N10O8S2/c1-35-28(32-33-34-35)48-14-16-13-47-25-19(22(40)38(25)20(16)26(43)44)30-21(39)18(17-8-5-11-46-17)31-27(45)36-9-10-37(24(42)23(36)41)29-12-15-6-3-2-4-7-15/h2-8,11-12,18-19,25H,9-10,13-14H2,1H3,(H,30,39)(H,31,45)(H,43,44)/b29-12+/t18?,19-,25?/m0/s1
• InChIKey: QCBBLKWDAQDKMG-UOCJUDJPSA-N
• XLogP: -0.21
• TPSA: 225.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.71
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7S)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88737906) is (7S)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7S)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7S)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(NC(=O)N3CCN(/N=C/c4ccccc4)C(=O)C3=O)c3ccco3)C2SC1.

What is the InChIKey of (7S)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QCBBLKWDAQDKMG-UOCJUDJPSA-N. The full InChI is InChI=1S/C28H26N10O8S2/c1-35-28(32-33-34-35)48-14-16-13-47-25-19(22(40)38(25)20(16)26(43)44)30-21(39)18(17-8-5-11-46-17)31-27(45)36-9-10-37(24(42)23(36)41)29-12-15-6-3-2-4-7-15/h2-8,11-12,18-19,25H,9-10,13-14H2,1H3,(H,30,39)(H,31,45)(H,43,44)/b29-12+/t18?,19-,25?/m0/s1.

What are the key properties of (7S)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7S)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 694.71 g/mol, XLogP of -0.21, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88737906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).