# CID 168009879

CAS: 86893-19-8
PubChem CID: 168009879
InChIKey: ZSCVPEFTSOGWDC-UHFFFAOYSA-N
Molecular formula: C136H158N26O31
Molar mass: 2652.9 g/mol
IUPAC: 6-[[5-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[4-[(2-amino-2-oxoethyl)carbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[5-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[(4-amino-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[(5-amino-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1(CC2C(=CC3=NC=C(C=C3)C(=O)NCCCN)C(=O)N2C1C(=O)O)C.CC1(CC2C(=CC3=NC=C(C=C3)C(=O)NCCN)C(=O)N2C1C(=O)O)C.CC1(CC2C(=CC3=NC=C(C=C3)N)C(=O)N2C1C(=O)O)C.CC1(CC2C(=CC3=NC=C(C=C3)NC(=O)OCC=C)C(=O)N2C1C(=O)O)C.CC1(CC2C(=CC3=NC=CC(=C3)CN)C(=O)N2C1C(=O)O)C.CC1(CC2C(=CC3=NC=CC(=C3)CO)C(=O)N2C1C(=O)O)C.CC1(CC2C(=CC3=NC=CC(=C3)C(=O)NCC(=O)N)C(=O)N2C1C(=O)O)C.CC1(CC2C(=CC3=NC=CC(=C3)N)C(=O)N2C1C(=O)O)C
InChI: InChI=1S/C19H24N4O4.C19H21N3O5.C18H20N4O5.C18H22N4O4.C16H19N3O3.C16H18N2O4.2C15H17N3O3/c1-19(2)9-14-13(17(25)23(14)15(19)18(26)27)8-12-5-4-11(10-22-12)16(24)21-7-3-6-20;1-4-7-27-18(26)21-12-6-5-11(20-10-12)8-13-14-9-19(2,3)15(17(24)25)22(14)16(13)23;1-18(2)7-12-11(16(25)22(12)14(18)17(26)27)6-10-5-9(3-4-20-10)15(24)21-8-13(19)23;1-18(2)8-13-12(16(24)22(13)14(18)17(25)26)7-11-4-3-10(9-21-11)15(23)20-6-5-19;1-16(2)7-12-11(14(20)19(12)13(16)15(21)22)6-10-5-9(8-17)3-4-18-10;1-16(2)7-12-11(14(20)18(12)13(16)15(21)22)6-10-5-9(8-19)3-4-17-10;1-15(2)6-11-10(5-9-4-3-8(16)7-17-9)13(19)18(11)12(15)14(20)21;1-15(2)7-11-10(6-9-5-8(16)3-4-17-9)13(19)18(11)12(15)14(20)21/h4-5,8,10,14-15H,3,6-7,9,20H2,1-2H3,(H,21,24)(H,26,27);4-6,8,10,14-15H,1,7,9H2,2-3H3,(H,21,26)(H,24,25);3-6,12,14H,7-8H2,1-2H3,(H2,19,23)(H,21,24)(H,26,27);3-4,7,9,13-14H,5-6,8,19H2,1-2H3,(H,20,23)(H,25,26);3-6,12-13H,7-8,17H2,1-2H3,(H,21,22);3-6,12-13,19H,7-8H2,1-2H3,(H,21,22);3-5,7,11-12H,6,16H2,1-2H3,(H,20,21);3-6,11-12H,7H2,1-2H3,(H2,16,17)(H,20,21)
PSA: 883 A^2
Hydrogen bond donors: 19
Hydrogen bond acceptors: 44
Rotatable bonds: 32
Heavy atoms: 193
3D structure: 351 atoms, 367 bonds

## About the compound

CID 168009879 is a chemical compound registered under CAS number 86893-19-8. Molecular formula: C136H158N26O31. Molar mass: 2652.9 g/mol. The full systematic IUPAC name is: 6-[[5-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[4-[(2-amino-2-oxoethyl)carbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[5-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[(4-amino-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[(5-amino-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid. The molecule contains 351 atoms connected by 367 chemical bonds. 
Chemical data comes from the PubChem (NIH), ChEMBL (EBI) and NIST WebBook databases. GHS statement translations comply with the CLP Regulation (EC 1272/2008). Interactive 3D model and 2D skeleton available at: https://molgod.org/molecule/86893-19-8/


## Synonyms

  - 86893-19-8
  - CID 162205393
  - Glucamate DOE-120
  - ZSCVPEFTSOGWDC-UHFFFAOYSA-N
  - C136H158N26O31

## Data sources

  - PubChem CID 168009879: https://pubchem.ncbi.nlm.nih.gov/compound/168009879
  - NIST WebBook: https://webbook.nist.gov/cgi/cbook.cgi?ID=86893-19-8
  - ChEMBL: https://www.ebi.ac.uk/chembl/g/#search_results/all/query=86893-19-8

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