benzhydryl (6S,7R)-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-oxazol-4-yl]-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C57H46ClN9O16S2 — CID 88662006

About benzhydryl (6S,7R)-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-oxazol-4-yl]-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-oxazol-4-yl]-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88662006) has the molecular formula C57H46ClN9O16S2 and a molecular weight of 1212.63 g/mol. Its IUPAC name is benzhydryl (6S,7R)-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-oxazol-4-yl]-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-oxazol-4-yl]-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88662006
• Molecular Formula: C57H46ClN9O16S2
• Molecular Weight: 1212.63 g/mol
• Exact Mass: 1211.22
• IUPAC Name: benzhydryl (6S,7R)-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-oxazol-4-yl]-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)Oc1cc(C(=O)O/N=C(\C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4nnnn4CC(=O)OC(c4ccccc4)c4ccccc4)CS[C@@H]23)c2coc(NC(=O)CCl)n2)cc(OC(C)=O)c1OC(C)=O
• InChI: InChI=1S/C57H46ClN9O16S2/c1-31(68)78-41-24-38(25-42(79-32(2)69)50(41)80-33(3)70)54(75)83-63-45(40-28-77-56(59-40)60-43(71)26-58)51(73)61-46-52(74)67-47(55(76)82-49(36-20-12-6-13-21-36)37-22-14-7-15-23-37)39(29-84-53(46)67)30-85-57-62-64-65-66(57)27-44(72)81-48(34-16-8-4-9-17-34)35-18-10-5-11-19-35/h4-25,28,46,48-49,53H,26-27,29-30H2,1-3H3,(H,61,73)(H,59,60,71)/b63-45-/t46-,53+/m1/s1
• InChIKey: VUBRXRHNBDBYOL-QFOJOQQVSA-N
• XLogP: 6.29
• TPSA: 318.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.63
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-oxazol-4-yl]-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7R)-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-oxazol-4-yl]-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88662006) is benzhydryl (6S,7R)-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-oxazol-4-yl]-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S,7R)-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-oxazol-4-yl]-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S,7R)-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-oxazol-4-yl]-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)Oc1cc(C(=O)O/N=C(\C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4nnnn4CC(=O)OC(c4ccccc4)c4ccccc4)CS[C@@H]23)c2coc(NC(=O)CCl)n2)cc(OC(C)=O)c1OC(C)=O.

What is the InChIKey of benzhydryl (6S,7R)-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-oxazol-4-yl]-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VUBRXRHNBDBYOL-QFOJOQQVSA-N. The full InChI is InChI=1S/C57H46ClN9O16S2/c1-31(68)78-41-24-38(25-42(79-32(2)69)50(41)80-33(3)70)54(75)83-63-45(40-28-77-56(59-40)60-43(71)26-58)51(73)61-46-52(74)67-47(55(76)82-49(36-20-12-6-13-21-36)37-22-14-7-15-23-37)39(29-84-53(46)67)30-85-57-62-64-65-66(57)27-44(72)81-48(34-16-8-4-9-17-34)35-18-10-5-11-19-35/h4-25,28,46,48-49,53H,26-27,29-30H2,1-3H3,(H,61,73)(H,59,60,71)/b63-45-/t46-,53+/m1/s1.

What are the key properties of benzhydryl (6S,7R)-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-oxazol-4-yl]-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S,7R)-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-oxazol-4-yl]-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1212.63 g/mol, XLogP of 6.29, 22 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-oxazol-4-yl]-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88662006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).