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

C18H19N3O7S — CID 88619659

IUPAC(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)[C@@]2(NC=O)NC(=O)C(C(=O)O)c2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C18H19N3O7S/c1-17(2)11(14(26)27)21-15(28)18(19-8-22,16(21)29-17)20-12(23)10(13(24)25)9-6-4-3-5-7-9/h3-8,10-11,16H,1-2H3,(H,19,22)(H,20,23)(H,24,25)(H,26,27)/t10?,11-,16+,18+/m0/s1
InChIKeyWQIQQWKRFQUBPE-RITBBALJSA-N
MW421.43 g/mol
LogP-0.44
Rot. Bonds7

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

(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88619659) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID88619659
Molecular FormulaC18H19N3O7S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Name(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)[C@@]2(NC=O)NC(=O)C(C(=O)O)c2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C18H19N3O7S/c1-17(2)11(14(26)27)21-15(28)18(19-8-22,16(21)29-17)20-12(23)10(13(24)25)9-6-4-3-5-7-9/h3-8,10-11,16H,1-2H3,(H,19,22)(H,20,23)(H,24,25)(H,26,27)/t10?,11-,16+,18+/m0/s1
InChIKeyWQIQQWKRFQUBPE-RITBBALJSA-N
XLogP-0.44
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88619678
sodium;(2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride
CID 173393379
(2R,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6093236
6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 2560
(2R,5R,6R)-6-[[(2R)-2-carboxy-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6347536
(2S,5R,6R)-6-[[2-[[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88653171
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67644584
(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2S)-3-oxo-2-phenylbutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 95401049
(2S,5R,6S)-6-acetamido-3,3-dimethyl-6-(methylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88832581
(2S,5R)-6-acetamido-3,3-dimethyl-6-(methylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54440093
(2S,5R,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88619703
(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3-hydroxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22801393

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88619659) is (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@H]2N(C(=O)[C@@]2(NC=O)NC(=O)C(C(=O)O)c2ccccc2)[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is WQIQQWKRFQUBPE-RITBBALJSA-N. The full InChI is InChI=1S/C18H19N3O7S/c1-17(2)11(14(26)27)21-15(28)18(19-8-22,16(21)29-17)20-12(23)10(13(24)25)9-6-4-3-5-7-9/h3-8,10-11,16H,1-2H3,(H,19,22)(H,20,23)(H,24,25)(H,26,27)/t10?,11-,16+,18+/m0/s1.
What are the key properties of (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 421.43 g/mol, XLogP of -0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88619659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).