(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

C24H28N6O9S — CID 70928230

IUPAC(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
SMILESCC1(COC(=O)NCc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(NNCCN)ccn3)C2S1(=O)=O
InChIInChI=1S/C24H28N6O9S/c1-24(12-39-23(36)27-11-13-2-3-17(31)18(32)8-13)19(22(34)35)30-20(33)16(21(30)40(24,37)38)10-15-9-14(4-6-26-15)29-28-7-5-25/h2-4,6,8-10,19,21,28,31-32H,5,7,11-12,25H2,1H3,(H,26,29)(H,27,36)(H,34,35)/b16-10-/t19-,21?,24?/m0/s1
InChIKeyHYQNMQAODRSRBB-OSXQVIBXSA-N
MW576.59 g/mol
LogP-0.51
Rot. Bonds10

About (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

(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 (PubChem CID 70928230) has the molecular formula C24H28N6O9S and a molecular weight of 576.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70928230
Molecular FormulaC24H28N6O9S
Molecular Weight576.59 g/mol
Exact Mass576.16
IUPAC Name(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
SMILESCC1(COC(=O)NCc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(NNCCN)ccn3)C2S1(=O)=O
InChIInChI=1S/C24H28N6O9S/c1-24(12-39-23(36)27-11-13-2-3-17(31)18(32)8-13)19(22(34)35)30-20(33)16(21(30)40(24,37)38)10-15-9-14(4-6-26-15)29-28-7-5-25/h2-4,6,8-10,19,21,28,31-32H,5,7,11-12,25H2,1H3,(H,26,29)(H,27,36)(H,34,35)/b16-10-/t19-,21?,24?/m0/s1
InChIKeyHYQNMQAODRSRBB-OSXQVIBXSA-N
XLogP-0.51
TPSA233.51 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 5-0.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(COC(=O)NCc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(NNCCN)ccn3)C2S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is HYQNMQAODRSRBB-OSXQVIBXSA-N. The full InChI is InChI=1S/C24H28N6O9S/c1-24(12-39-23(36)27-11-13-2-3-17(31)18(32)8-13)19(22(34)35)30-20(33)16(21(30)40(24,37)38)10-15-9-14(4-6-26-15)29-28-7-5-25/h2-4,6,8-10,19,21,28,31-32H,5,7,11-12,25H2,1H3,(H,26,29)(H,27,36)(H,34,35)/b16-10-/t19-,21?,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 576.59 g/mol, XLogP of -0.51, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70928230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).