benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H27N9O6S4 — CID 57263689

About benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57263689) has the molecular formula C30H27N9O6S4 and a molecular weight of 737.87 g/mol. Its IUPAC name is benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57263689
• Molecular Formula: C30H27N9O6S4
• Molecular Weight: 737.87 g/mol
• Exact Mass: 737.10
• IUPAC Name: benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NNC(=O)C(=O)NC(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nncs3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C30H27N9O6S4/c31-29-34-18(13-47-29)19(35-24(41)25(42)37-32)23(40)36-20-26(43)39-21(17(11-46-27(20)39)12-48-30-38-33-14-49-30)28(44)45-22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13-14,19-20,22,27H,11-12,32H2,(H2,31,34)(H,35,41)(H,36,40)(H,37,42)/t19?,20?,27-/m0/s1
• InChIKey: XQGNQGAESDKNTO-IRQSHYTFSA-N
• XLogP: 1.50
• TPSA: 224.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.87
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57263689) is benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NNC(=O)C(=O)NC(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nncs3)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XQGNQGAESDKNTO-IRQSHYTFSA-N. The full InChI is InChI=1S/C30H27N9O6S4/c31-29-34-18(13-47-29)19(35-24(41)25(42)37-32)23(40)36-20-26(43)39-21(17(11-46-27(20)39)12-48-30-38-33-14-49-30)28(44)45-22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13-14,19-20,22,27H,11-12,32H2,(H2,31,34)(H,35,41)(H,36,40)(H,37,42)/t19?,20?,27-/m0/s1.

What are the key properties of benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 737.87 g/mol, XLogP of 1.50, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydrazinyl-2-oxoacetyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57263689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).