(2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C25H27N5O10S — CID 91261587

IUPAC(2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(COC(=O)NCc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)C(=Cc3cc(C(=O)NCCN)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C25H27N5O10S/c1-25(12-40-24(37)29-11-13-2-3-17(31)18(32)8-13)19(23(35)36)30-21(34)16(22(30)41(25,38)39)10-15-9-14(4-6-27-15)20(33)28-7-5-26/h2-4,6,8-10,19,22,31-32H,5,7,11-12,26H2,1H3,(H,28,33)(H,29,37)(H,35,36)/t19-,22+,25-/m0/s1
InChIKeyMNEJGVBXPJSVTL-SWHJIRTISA-N
MW589.58 g/mol
LogP-0.70
Rot. Bonds9

About (2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 91261587) has the molecular formula C25H27N5O10S and a molecular weight of 589.58 g/mol. Its IUPAC name is (2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID91261587
Molecular FormulaC25H27N5O10S
Molecular Weight589.58 g/mol
Exact Mass589.15
IUPAC Name(2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(COC(=O)NCc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)C(=Cc3cc(C(=O)NCCN)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C25H27N5O10S/c1-25(12-40-24(37)29-11-13-2-3-17(31)18(32)8-13)19(23(35)36)30-21(34)16(22(30)41(25,38)39)10-15-9-14(4-6-27-15)20(33)28-7-5-26/h2-4,6,8-10,19,22,31-32H,5,7,11-12,26H2,1H3,(H,28,33)(H,29,37)(H,35,36)/t19-,22+,25-/m0/s1
InChIKeyMNEJGVBXPJSVTL-SWHJIRTISA-N
XLogP-0.70
TPSA238.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 5-0.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,6Z)-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928238
(2S,6Z)-6-[[4-[2-(2-aminoethyl)hydrazinyl]-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928230
(2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624479
(2S,3R,5R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 90765365
(2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91451478
(2S,5R,6Z)-6-[(4-acetyl-2-pyridinyl)methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928108
benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90906779
benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 59142484
(2S,5R,6Z)-6-[[3-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624689
(2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 90892199
benzhydryl (4S,5R)-5-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-[(E)-3-[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]prop-2-enoyl]-5-methyl-1,3-thiazolidine-4-carboxylate
CID 70928315
benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 146027188

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 91261587) is (2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@]1(COC(=O)NCc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)C(=Cc3cc(C(=O)NCCN)ccn3)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is MNEJGVBXPJSVTL-SWHJIRTISA-N. The full InChI is InChI=1S/C25H27N5O10S/c1-25(12-40-24(37)29-11-13-2-3-17(31)18(32)8-13)19(23(35)36)30-21(34)16(22(30)41(25,38)39)10-15-9-14(4-6-27-15)20(33)28-7-5-26/h2-4,6,8-10,19,22,31-32H,5,7,11-12,26H2,1H3,(H,28,33)(H,29,37)(H,35,36)/t19-,22+,25-/m0/s1.
What are the key properties of (2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 589.58 g/mol, XLogP of -0.70, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 91261587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).