(6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H31N5O9S2 — CID 88784476

About (6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88784476) has the molecular formula C32H31N5O9S2 and a molecular weight of 693.76 g/mol. Its IUPAC name is (6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88784476
• Molecular Formula: C32H31N5O9S2
• Molecular Weight: 693.76 g/mol
• Exact Mass: 693.16
• IUPAC Name: (6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(c3ccccc3)c3ccccc3)c3csc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C32H31N5O9S2/c1-17(38)44-14-20-15-47-28-23(27(40)37(28)24(20)29(41)42)35-26(39)22(21-16-48-31(33)34-21)36-46-32(2,3)30(43)45-25(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16,23,25,28H,14-15H2,1-3H3,(H2,33,34)(H,35,39)(H,41,42)/b36-22-/t23-,28-/m0/s1
• InChIKey: LSVFAUULKNALSD-FFUYZDKPSA-N
• XLogP: 2.86
• TPSA: 199.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.76
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88784476) is (6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(c3ccccc3)c3ccccc3)c3csc(N)n3)[C@@H]2SC1.

What is the InChIKey of (6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LSVFAUULKNALSD-FFUYZDKPSA-N. The full InChI is InChI=1S/C32H31N5O9S2/c1-17(38)44-14-20-15-47-28-23(27(40)37(28)24(20)29(41)42)35-26(39)22(21-16-48-31(33)34-21)36-46-32(2,3)30(43)45-25(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16,23,25,28H,14-15H2,1-3H3,(H2,33,34)(H,35,39)(H,41,42)/b36-22-/t23-,28-/m0/s1.

What are the key properties of (6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 693.76 g/mol, XLogP of 2.86, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88784476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).