benzyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C38H46N4O12S — CID 57159010

About benzyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57159010) has the molecular formula C38H46N4O12S and a molecular weight of 782.87 g/mol. Its IUPAC name is benzyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57159010
• Molecular Formula: C38H46N4O12S
• Molecular Weight: 782.87 g/mol
• Exact Mass: 782.28
• IUPAC Name: benzyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccc(NC(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc3)[C@H]2SC1
• InChI: InChI=1S/C38H46N4O12S/c1-22(43)50-19-25-21-55-32-29(31(45)42(32)30(25)34(47)51-18-24-11-9-8-10-12-24)41-28(44)17-23-13-15-26(16-14-23)39-35(48)52-20-27(33(46)53-37(2,3)4)40-36(49)54-38(5,6)7/h8-16,27,29,32H,17-21H2,1-7H3,(H,39,48)(H,40,49)(H,41,44)/t27-,29-,32-/m1/s1
• InChIKey: BGUJIAXQVQZOQO-VDUCXAMOSA-N
• XLogP: 3.97
• TPSA: 204.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.87
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57159010) is benzyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccc(NC(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc3)[C@H]2SC1.

What is the InChIKey of benzyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BGUJIAXQVQZOQO-VDUCXAMOSA-N. The full InChI is InChI=1S/C38H46N4O12S/c1-22(43)50-19-25-21-55-32-29(31(45)42(32)30(25)34(47)51-18-24-11-9-8-10-12-24)41-28(44)17-23-13-15-26(16-14-23)39-35(48)52-20-27(33(46)53-37(2,3)4)40-36(49)54-38(5,6)7/h8-16,27,29,32H,17-21H2,1-7H3,(H,39,48)(H,40,49)(H,41,44)/t27-,29-,32-/m1/s1.

What are the key properties of benzyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 782.87 g/mol, XLogP of 3.97, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57159010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).