(5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H15BrN2O5S — CID 67843057

IUPAC(5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CBr)C[S@](=O)[C@H]12
InChIInChI=1S/C16H15BrN2O5S/c17-7-10-8-25(24)15-12(14(21)19(15)13(10)16(22)23)18-11(20)6-9-4-2-1-3-5-9/h1-5,12,15H,6-8H2,(H,18,20)(H,22,23)/t12-,15-,25+/m1/s1
InChIKeyUYUPBMSHAHJMCD-VNFRKBOCSA-N
MW427.28 g/mol
LogP0.38
Rot. Bonds5

About (5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67843057) has the molecular formula C16H15BrN2O5S and a molecular weight of 427.28 g/mol. Its IUPAC name is (5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67843057
Molecular FormulaC16H15BrN2O5S
Molecular Weight427.28 g/mol
Exact Mass425.99
IUPAC Name(5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CBr)C[S@](=O)[C@H]12
InChIInChI=1S/C16H15BrN2O5S/c17-7-10-8-25(24)15-12(14(21)19(15)13(10)16(22)23)18-11(20)6-9-4-2-1-3-5-9/h1-5,12,15H,6-8H2,(H,18,20)(H,22,23)/t12-,15-,25+/m1/s1
InChIKeyUYUPBMSHAHJMCD-VNFRKBOCSA-N
XLogP0.38
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

trimethylsilyl (6S)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22809790
(6S)-4-bromo-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22821354
(6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70552360
(5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11873140
(5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118125784
(6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56610017
tert-butyl (6R,7R)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 45113000
(6S)-3-chloro-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57291600
(6R,7R)-3-hydroxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54723576
(6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid
CID 57075281
3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228420
(6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228421

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67843057) is (5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CBr)C[S@](=O)[C@H]12.
What is the InChIKey of (5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UYUPBMSHAHJMCD-VNFRKBOCSA-N. The full InChI is InChI=1S/C16H15BrN2O5S/c17-7-10-8-25(24)15-12(14(21)19(15)13(10)16(22)23)18-11(20)6-9-4-2-1-3-5-9/h1-5,12,15H,6-8H2,(H,18,20)(H,22,23)/t12-,15-,25+/m1/s1.
What are the key properties of (5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 427.28 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67843057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).