benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H24N2O6S — CID 70604700

IUPACbenzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@@]1(NC(C)=O)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CS[C@H]21
InChIInChI=1S/C24H24N2O6S/c1-15(28)25-24(31-2)22(30)26-19(18(13-27)14-33-23(24)26)21(29)32-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20,23,27H,13-14H2,1-2H3,(H,25,28)/t23-,24-/m0/s1
InChIKeyNJFMPPWIKWIBHO-ZEQRLZLVSA-N
MW468.53 g/mol
LogP1.96
Rot. Bonds7

About benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70604700) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70604700
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Namebenzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@@]1(NC(C)=O)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CS[C@H]21
InChIInChI=1S/C24H24N2O6S/c1-15(28)25-24(31-2)22(30)26-19(18(13-27)14-33-23(24)26)21(29)32-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20,23,27H,13-14H2,1-2H3,(H,25,28)/t23-,24-/m0/s1
InChIKeyNJFMPPWIKWIBHO-ZEQRLZLVSA-N
XLogP1.96
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzhydryl (6S,7R)-7-acetamido-3-(hydroxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70038894
3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid
CID 22818056
benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57245763
benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70582935
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12911703
(6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70421594
benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12774319
(6S,7S)-7-acetamido-3-(bromomethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54513330
(7S)-3-(hydroxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10484064
(6S)-3-(acetyloxymethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794662
benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 22818092
(6R)-7-acetamido-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70417615

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70604700) is benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@@]1(NC(C)=O)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CS[C@H]21.
What is the InChIKey of benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is NJFMPPWIKWIBHO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-15(28)25-24(31-2)22(30)26-19(18(13-27)14-33-23(24)26)21(29)32-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20,23,27H,13-14H2,1-2H3,(H,25,28)/t23-,24-/m0/s1.
What are the key properties of benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70604700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).