(4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide

C33H29BrN4O6S — CID 139772229

IUPAC(4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1S[C@H](c1ccc(C[n+]3ccccc3)cc1)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C33H28N4O6S.BrH/c38-27(19-22-7-3-1-4-8-22)34-28-31(39)36-29(33(40)43-21-24-11-15-26(16-12-24)37(41)42)30(44-32(28)36)25-13-9-23(10-14-25)20-35-17-5-2-6-18-35;/h1-18,28-30,32H,19-21H2;1H/t28-,29-,30-,32-;/m1./s1
InChIKeyRQWQOISJHCKBOO-XWPLYICLSA-N
MW689.59 g/mol
LogP0.73
Rot. Bonds10

About (4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide

(4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide (PubChem CID 139772229) has the molecular formula C33H29BrN4O6S and a molecular weight of 689.59 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide
PubChem CID139772229
Molecular FormulaC33H29BrN4O6S
Molecular Weight689.59 g/mol
Exact Mass688.10
IUPAC Name(4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1S[C@H](c1ccc(C[n+]3ccccc3)cc1)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C33H28N4O6S.BrH/c38-27(19-22-7-3-1-4-8-22)34-28-31(39)36-29(33(40)43-21-24-11-15-26(16-12-24)37(41)42)30(44-32(28)36)25-13-9-23(10-14-25)20-35-17-5-2-6-18-35;/h1-18,28-30,32H,19-21H2;1H/t28-,29-,30-,32-;/m1./s1
InChIKeyRQWQOISJHCKBOO-XWPLYICLSA-N
XLogP0.73
TPSA122.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.59
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675440
(4-nitrophenyl)methyl (6R)-3-bromo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70406018
(4-nitrophenyl)methyl (5R)-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70425352
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 87889537
(4-nitrophenyl)methyl 3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 20527715
(4-nitrophenyl)methyl (6S)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22811450
(4-nitrophenyl)methyl (6S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-(propanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22798034
(4-nitrophenyl)methyl (6R)-3-(dimethylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632488
(4-nitrophenyl)methyl (6S)-3-methylidene-7-[[2-(4-nitrophenyl)acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22798033
O-[(4-nitrophenyl)methyl] (6R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 131716168
(4-nitrophenyl)methyl (2R,6R,7R)-3-methylidene-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 13264490

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide?
The IUPAC name of (4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide (CID 139772229) is (4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide?
The canonical SMILES for (4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1S[C@H](c1ccc(C[n+]3ccccc3)cc1)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1.[Br-].
What is the InChIKey of (4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide?
The InChIKey is RQWQOISJHCKBOO-XWPLYICLSA-N. The full InChI is InChI=1S/C33H28N4O6S.BrH/c38-27(19-22-7-3-1-4-8-22)34-28-31(39)36-29(33(40)43-21-24-11-15-26(16-12-24)37(41)42)30(44-32(28)36)25-13-9-23(10-14-25)20-35-17-5-2-6-18-35;/h1-18,28-30,32H,19-21H2;1H/t28-,29-,30-,32-;/m1./s1.
What are the key properties of (4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide?
(4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide has a molecular weight of 689.59 g/mol, XLogP of 0.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,3R,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate bromide is sourced from PubChem (CID 139772229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).