2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid

C29H40N4O3 — CID 126703756

IUPAC2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid
SMILESC[C@@H]1CC[C@@H]2C[C@H]1C[C@@H](N1[C@H]3CC[C@@H](C)[C@@H]1C[C@H](n1c(/C=N/OCC(=O)O)nc4ccccc41)C3)C2
InChIInChI=1S/C29H40N4O3/c1-18-7-9-20-11-21(18)13-23(12-20)32-22-10-8-19(2)27(32)15-24(14-22)33-26-6-4-3-5-25(26)31-28(33)16-30-36-17-29(34)35/h3-6,16,18-24,27H,7-15,17H2,1-2H3,(H,34,35)/b30-16+/t18-,19-,20-,21+,22+,23+,24-,27+/m1/s1
InChIKeyMDDLCBVNGAXNGT-WUDGEETDSA-N
MW492.66 g/mol
LogP5.49
Rot. Bonds6

About 2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid

2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid (PubChem CID 126703756) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is 2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid
PubChem CID126703756
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Name2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid
SMILESC[C@@H]1CC[C@@H]2C[C@H]1C[C@@H](N1[C@H]3CC[C@@H](C)[C@@H]1C[C@H](n1c(/C=N/OCC(=O)O)nc4ccccc41)C3)C2
InChIInChI=1S/C29H40N4O3/c1-18-7-9-20-11-21(18)13-23(12-20)32-22-10-8-19(2)27(32)15-24(14-22)33-26-6-4-3-5-25(26)31-28(33)16-30-36-17-29(34)35/h3-6,16,18-24,27H,7-15,17H2,1-2H3,(H,34,35)/b30-16+/t18-,19-,20-,21+,22+,23+,24-,27+/m1/s1
InChIKeyMDDLCBVNGAXNGT-WUDGEETDSA-N
XLogP5.49
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid (CID 126703756) is 2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid is C[C@@H]1CC[C@@H]2C[C@H]1C[C@@H](N1[C@H]3CC[C@@H](C)[C@@H]1C[C@H](n1c(/C=N/OCC(=O)O)nc4ccccc41)C3)C2.
What is the InChIKey of 2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid?
The InChIKey is MDDLCBVNGAXNGT-WUDGEETDSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-18-7-9-20-11-21(18)13-23(12-20)32-22-10-8-19(2)27(32)15-24(14-22)33-26-6-4-3-5-25(26)31-28(33)16-30-36-17-29(34)35/h3-6,16,18-24,27H,7-15,17H2,1-2H3,(H,34,35)/b30-16+/t18-,19-,20-,21+,22+,23+,24-,27+/m1/s1.
What are the key properties of 2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid?
2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid has a molecular weight of 492.66 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 126703756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).