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4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid

C29H24N2O7S — CID 154410950

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=C(CO)CS[C@@H]2[C@@H](NC(=O)c3ccc(C(=O)O)cc3)C(=O)N12
InChIInChI=1S/C29H24N2O7S/c32-15-21-16-39-27-22(30-25(33)19-11-13-20(14-12-19)28(35)36)26(34)31(27)23(21)29(37)38-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,22,24,27,32H,15-16H2,(H,30,33)(H,35,36)/t22-,27+/m0/s1
InChIKeySUKIMAYHTSTYMM-WXVAWEFUSA-N
MW544.59 g/mol
LogP2.98
Rot. Bonds8

About 4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid

4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid (PubChem CID 154410950) has the molecular formula C29H24N2O7S and a molecular weight of 544.59 g/mol. Its IUPAC name is 4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
PubChem CID154410950
Molecular FormulaC29H24N2O7S
Molecular Weight544.59 g/mol
Exact Mass544.13
IUPAC Name4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=C(CO)CS[C@@H]2[C@@H](NC(=O)c3ccc(C(=O)O)cc3)C(=O)N12
InChIInChI=1S/C29H24N2O7S/c32-15-21-16-39-27-22(30-25(33)19-11-13-20(14-12-19)28(35)36)26(34)31(27)23(21)29(37)38-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,22,24,27,32H,15-16H2,(H,30,33)(H,35,36)/t22-,27+/m0/s1
InChIKeySUKIMAYHTSTYMM-WXVAWEFUSA-N
XLogP2.98
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid (CID 154410950) is 4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid is O=C(OC(c1ccccc1)c1ccccc1)C1=C(CO)CS[C@@H]2[C@@H](NC(=O)c3ccc(C(=O)O)cc3)C(=O)N12.
What is the InChIKey of 4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid?
The InChIKey is SUKIMAYHTSTYMM-WXVAWEFUSA-N. The full InChI is InChI=1S/C29H24N2O7S/c32-15-21-16-39-27-22(30-25(33)19-11-13-20(14-12-19)28(35)36)26(34)31(27)23(21)29(37)38-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,22,24,27,32H,15-16H2,(H,30,33)(H,35,36)/t22-,27+/m0/s1.
What are the key properties of 4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid?
4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid has a molecular weight of 544.59 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 154410950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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