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

C55H45N9O15S2 — CID 88681987

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

benzhydryl (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88681987) has the molecular formula C55H45N9O15S2 and a molecular weight of 1136.15 g/mol. Its IUPAC name is benzhydryl (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88681987
• Molecular Formula: C55H45N9O15S2
• Molecular Weight: 1136.15 g/mol
• Exact Mass: 1135.25
• IUPAC Name: benzhydryl (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-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(N)n2)cc(OC(C)=O)c1OC(C)=O
• InChI: InChI=1S/C55H45N9O15S2/c1-30(65)74-40-24-37(25-41(75-31(2)66)48(40)76-32(3)67)52(71)79-60-43(39-27-73-54(56)57-39)49(69)58-44-50(70)64-45(53(72)78-47(35-20-12-6-13-21-35)36-22-14-7-15-23-36)38(28-80-51(44)64)29-81-55-59-61-62-63(55)26-42(68)77-46(33-16-8-4-9-17-33)34-18-10-5-11-19-34/h4-25,27,44,46-47,51H,26,28-29H2,1-3H3,(H2,56,57)(H,58,69)/b60-43-/t44-,51-/m0/s1
• InChIKey: IJVGVJJEUQPOHX-PBKXHEPJSA-N
• XLogP: 5.69
• TPSA: 315.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.15
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'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,7S)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88681987) is benzhydryl (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-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(N)n2)cc(OC(C)=O)c1OC(C)=O.

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

The InChIKey is IJVGVJJEUQPOHX-PBKXHEPJSA-N. The full InChI is InChI=1S/C55H45N9O15S2/c1-30(65)74-40-24-37(25-41(75-31(2)66)48(40)76-32(3)67)52(71)79-60-43(39-27-73-54(56)57-39)49(69)58-44-50(70)64-45(53(72)78-47(35-20-12-6-13-21-35)36-22-14-7-15-23-36)38(28-80-51(44)64)29-81-55-59-61-62-63(55)26-42(68)77-46(33-16-8-4-9-17-33)34-18-10-5-11-19-34/h4-25,27,44,46-47,51H,26,28-29H2,1-3H3,(H2,56,57)(H,58,69)/b60-43-/t44-,51-/m0/s1.

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

benzhydryl (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1136.15 g/mol, XLogP of 5.69, 20 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(3,4,5-triacetyloxybenzoyl)oxyiminoacetyl]amino]-3-[[1-(2-benzhydryloxy-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88681987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).