benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C30H24Br2N2O4S — CID 18604298

IUPACbenzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(C=C(Br)Br)=CS[C@@H]12
InChIInChI=1S/C30H24Br2N2O4S/c31-23(32)17-22-18-39-29-25(33-24(35)16-19-10-4-1-5-11-19)28(36)34(29)26(22)30(37)38-27(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,25-27,29H,16H2,(H,33,35)/t25?,26?,29-/m0/s1
InChIKeyOSDANJZTGAAASX-XSLSENLXSA-N
MW668.41 g/mol
LogP5.85
Rot. Bonds8

About benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 18604298) has the molecular formula C30H24Br2N2O4S and a molecular weight of 668.41 g/mol. Its IUPAC name is benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
PubChem CID18604298
Molecular FormulaC30H24Br2N2O4S
Molecular Weight668.41 g/mol
Exact Mass665.98
IUPAC Namebenzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(C=C(Br)Br)=CS[C@@H]12
InChIInChI=1S/C30H24Br2N2O4S/c31-23(32)17-22-18-39-29-25(33-24(35)16-19-10-4-1-5-11-19)28(36)34(29)26(22)30(37)38-27(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,25-27,29H,16H2,(H,33,35)/t25?,26?,29-/m0/s1
InChIKeyOSDANJZTGAAASX-XSLSENLXSA-N
XLogP5.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.41
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzhydryl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 69010909
benzhydryl (6S)-3-carbonochloridoyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 54377522
benzhydryl (2R,6S,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 57220147
benzhydryl (2R,6S,7R)-3-(methylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 70636341
benzhydryl (2R,6R,7R)-8-oxo-3-[(2R)-oxolan-2-yl]-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 154432521
(6R,7R)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 88632470
benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 57136407
benzhydryl (2R,3S,6S,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 93077278
benzhydryl (6R,7R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 70615773
benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70524288
benzhydryl (6R,7R)-3-(1-hydroxyprop-2-enyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 70603825
benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 70490052

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The IUPAC name of benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 18604298) is benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(C=C(Br)Br)=CS[C@@H]12.
What is the InChIKey of benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The InChIKey is OSDANJZTGAAASX-XSLSENLXSA-N. The full InChI is InChI=1S/C30H24Br2N2O4S/c31-23(32)17-22-18-39-29-25(33-24(35)16-19-10-4-1-5-11-19)28(36)34(29)26(22)30(37)38-27(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,25-27,29H,16H2,(H,33,35)/t25?,26?,29-/m0/s1.
What are the key properties of benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 668.41 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 18604298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).