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

C20H26N6O8S — CID 44624006

IUPAC(2S,3R,5R,6Z)-3-(2-aminoethylcarbamoyloxymethyl)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(COC(=O)NCCN)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(C(=O)NCCN)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C20H26N6O8S/c1-20(10-34-19(31)25-7-4-22)14(18(29)30)26-16(28)13(17(26)35(20,32)33)9-12-8-11(2-5-23-12)15(27)24-6-3-21/h2,5,8-9,14,17H,3-4,6-7,10,21-22H2,1H3,(H,24,27)(H,25,31)(H,29,30)/b13-9-/t14-,17+,20-/m0/s1
InChIKeyBNKNDCYFDBUDIX-JXTUHGMHSA-N
MW510.53 g/mol
LogP-2.35
Rot. Bonds9

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

(2S,3R,5R,6Z)-3-(2-aminoethylcarbamoyloxymethyl)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 44624006) has the molecular formula C20H26N6O8S and a molecular weight of 510.53 g/mol. Its IUPAC name is (2S,3R,5R,6Z)-3-(2-aminoethylcarbamoyloxymethyl)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R,6Z)-3-(2-aminoethylcarbamoyloxymethyl)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID44624006
Molecular FormulaC20H26N6O8S
Molecular Weight510.53 g/mol
Exact Mass510.15
IUPAC Name(2S,3R,5R,6Z)-3-(2-aminoethylcarbamoyloxymethyl)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(COC(=O)NCCN)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(C(=O)NCCN)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C20H26N6O8S/c1-20(10-34-19(31)25-7-4-22)14(18(29)30)26-16(28)13(17(26)35(20,32)33)9-12-8-11(2-5-23-12)15(27)24-6-3-21/h2,5,8-9,14,17H,3-4,6-7,10,21-22H2,1H3,(H,24,27)(H,25,31)(H,29,30)/b13-9-/t14-,17+,20-/m0/s1
InChIKeyBNKNDCYFDBUDIX-JXTUHGMHSA-N
XLogP-2.35
TPSA224.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 5-2.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3R,5R,6Z)-3-(2-aminoethylcarbamoyloxymethyl)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6Z)-3-(2-aminoethylcarbamoyloxymethyl)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R,5R,6Z)-3-(2-aminoethylcarbamoyloxymethyl)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 44624006) is (2S,3R,5R,6Z)-3-(2-aminoethylcarbamoyloxymethyl)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-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,6Z)-3-(2-aminoethylcarbamoyloxymethyl)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R,5R,6Z)-3-(2-aminoethylcarbamoyloxymethyl)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@]1(COC(=O)NCCN)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(C(=O)NCCN)ccn3)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3R,5R,6Z)-3-(2-aminoethylcarbamoyloxymethyl)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is BNKNDCYFDBUDIX-JXTUHGMHSA-N. The full InChI is InChI=1S/C20H26N6O8S/c1-20(10-34-19(31)25-7-4-22)14(18(29)30)26-16(28)13(17(26)35(20,32)33)9-12-8-11(2-5-23-12)15(27)24-6-3-21/h2,5,8-9,14,17H,3-4,6-7,10,21-22H2,1H3,(H,24,27)(H,25,31)(H,29,30)/b13-9-/t14-,17+,20-/m0/s1.
What are the key properties of (2S,3R,5R,6Z)-3-(2-aminoethylcarbamoyloxymethyl)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3R,5R,6Z)-3-(2-aminoethylcarbamoyloxymethyl)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 510.53 g/mol, XLogP of -2.35, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6Z)-3-(2-aminoethylcarbamoyloxymethyl)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 44624006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).