(2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C23H22N4O9S2 — CID 56609098

IUPAC(2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccsc3)C(=O)N2[C@@]1(NC=O)C(=O)O
InChIInChI=1S/C23H22N4O9S2/c1-22(2)23(21(32)33,24-11-28)26-18(30)16(19(26)38-22)25-17(29)15(13-7-8-37-10-13)20(31)36-9-12-3-5-14(6-4-12)27(34)35/h3-8,10-11,15-16,19H,9H2,1-2H3,(H,24,28)(H,25,29)(H,32,33)/t15?,16-,19-,23+/m1/s1
InChIKeyTYPUGWRGXDVYOE-CJJVQQSWSA-N
MW562.58 g/mol
LogP1.19
Rot. Bonds10

About (2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 56609098) has the molecular formula C23H22N4O9S2 and a molecular weight of 562.58 g/mol. Its IUPAC name is (2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID56609098
Molecular FormulaC23H22N4O9S2
Molecular Weight562.58 g/mol
Exact Mass562.08
IUPAC Name(2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccsc3)C(=O)N2[C@@]1(NC=O)C(=O)O
InChIInChI=1S/C23H22N4O9S2/c1-22(2)23(21(32)33,24-11-28)26-18(30)16(19(26)38-22)25-17(29)15(13-7-8-37-10-13)20(31)36-9-12-3-5-14(6-4-12)27(34)35/h3-8,10-11,15-16,19H,9H2,1-2H3,(H,24,28)(H,25,29)(H,32,33)/t15?,16-,19-,23+/m1/s1
InChIKeyTYPUGWRGXDVYOE-CJJVQQSWSA-N
XLogP1.19
TPSA185.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56606498
(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54172548
benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88619667
(2S,5R,6S)-2-formamido-3,3-dimethyl-6-[[2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57032559
(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
(4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88783269
[3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium
CID 170455955
(2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70432272
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(2S,6R)-6-[[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 15072188
(2R,5R,6S)-6-[[(2S)-2-carboxy-2-thiophen-3-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 36688122
3-[[(5R)-2-[hydroxy(methoxy)phosphoryl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoic acid
CID 88805618

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 56609098) is (2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccsc3)C(=O)N2[C@@]1(NC=O)C(=O)O.
What is the InChIKey of (2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is TYPUGWRGXDVYOE-CJJVQQSWSA-N. The full InChI is InChI=1S/C23H22N4O9S2/c1-22(2)23(21(32)33,24-11-28)26-18(30)16(19(26)38-22)25-17(29)15(13-7-8-37-10-13)20(31)36-9-12-3-5-14(6-4-12)27(34)35/h3-8,10-11,15-16,19H,9H2,1-2H3,(H,24,28)(H,25,29)(H,32,33)/t15?,16-,19-,23+/m1/s1.
What are the key properties of (2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 562.58 g/mol, XLogP of 1.19, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-2-formamido-3,3-dimethyl-6-[[3-[(4-nitrophenyl)methoxy]-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 56609098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).