(2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H24N6O5 — CID 160588755

IUPAC(2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(COC(=O)NCCN=C(N)N)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C19H24N6O5/c1-19(10-30-18(29)24-7-6-23-17(20)21)9-13-12(8-11-4-2-3-5-22-11)15(26)25(13)14(19)16(27)28/h2-5,8,13-14H,6-7,9-10H2,1H3,(H,24,29)(H,27,28)(H4,20,21,23)/b12-8+/t13?,14-,19-/m0/s1
InChIKeyJNUVNPSKNKRLLO-JABAJLKHSA-N
MW416.44 g/mol
LogP-0.46
Rot. Bonds7

About (2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 160588755) has the molecular formula C19H24N6O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is (2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID160588755
Molecular FormulaC19H24N6O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC Name(2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(COC(=O)NCCN=C(N)N)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C19H24N6O5/c1-19(10-30-18(29)24-7-6-23-17(20)21)9-13-12(8-11-4-2-3-5-22-11)15(26)25(13)14(19)16(27)28/h2-5,8,13-14H,6-7,9-10H2,1H3,(H,24,29)(H,27,28)(H4,20,21,23)/b12-8+/t13?,14-,19-/m0/s1
InChIKeyJNUVNPSKNKRLLO-JABAJLKHSA-N
XLogP-0.46
TPSA173.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 160588755) is (2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@]1(COC(=O)NCCN=C(N)N)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is JNUVNPSKNKRLLO-JABAJLKHSA-N. The full InChI is InChI=1S/C19H24N6O5/c1-19(10-30-18(29)24-7-6-23-17(20)21)9-13-12(8-11-4-2-3-5-22-11)15(26)25(13)14(19)16(27)28/h2-5,8,13-14H,6-7,9-10H2,1H3,(H,24,29)(H,27,28)(H4,20,21,23)/b12-8+/t13?,14-,19-/m0/s1.
What are the key properties of (2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 416.44 g/mol, XLogP of -0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 160588755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).