(6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H20N4O6S — CID 154004789

IUPAC(6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H](C(=O)NC1C(=O)N2C(C(=O)O)=CC(Cc3ccc([N+](=O)[O-])cc3)S[C@H]12)c1ccccc1
InChIInChI=1S/C22H20N4O6S/c23-17(13-4-2-1-3-5-13)19(27)24-18-20(28)25-16(22(29)30)11-15(33-21(18)25)10-12-6-8-14(9-7-12)26(31)32/h1-9,11,15,17-18,21H,10,23H2,(H,24,27)(H,29,30)/t15?,17-,18?,21-/m1/s1
InChIKeySLWHAGSSHADYGL-OYMMLTSBSA-N
MW468.49 g/mol
LogP1.57
Rot. Bonds7

About (6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154004789) has the molecular formula C22H20N4O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is (6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID154004789
Molecular FormulaC22H20N4O6S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC Name(6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H](C(=O)NC1C(=O)N2C(C(=O)O)=CC(Cc3ccc([N+](=O)[O-])cc3)S[C@H]12)c1ccccc1
InChIInChI=1S/C22H20N4O6S/c23-17(13-4-2-1-3-5-13)19(27)24-18-20(28)25-16(22(29)30)11-15(33-21(18)25)10-12-6-8-14(9-7-12)26(31)32/h1-9,11,15,17-18,21H,10,23H2,(H,24,27)(H,29,30)/t15?,17-,18?,21-/m1/s1
InChIKeySLWHAGSSHADYGL-OYMMLTSBSA-N
XLogP1.57
TPSA155.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 51.57
H-Bond Donors ≤ 53
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'}

Analyze (6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R)-7-[(4-bromo-3-oxobutanoyl)amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154004955
(4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70406969
(6S,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54042838
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504374
(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70627949
(4R,6S,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70516959
(4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22820356
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride
CID 23623935
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206
2-amino-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 174361178
(4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70489758
acetic acid;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70301659

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154004789) is (6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H](C(=O)NC1C(=O)N2C(C(=O)O)=CC(Cc3ccc([N+](=O)[O-])cc3)S[C@H]12)c1ccccc1.
What is the InChIKey of (6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is SLWHAGSSHADYGL-OYMMLTSBSA-N. The full InChI is InChI=1S/C22H20N4O6S/c23-17(13-4-2-1-3-5-13)19(27)24-18-20(28)25-16(22(29)30)11-15(33-21(18)25)10-12-6-8-14(9-7-12)26(31)32/h1-9,11,15,17-18,21H,10,23H2,(H,24,27)(H,29,30)/t15?,17-,18?,21-/m1/s1.
What are the key properties of (6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 468.49 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154004789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).