2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid

C28H36N2O6 — CID 122530824

IUPAC2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid
SMILESO=CN(C(=O)O)c1ccccc1N(C(=O)C(=O)O)C1C[C@H]2CCC[C@@H](C1)C2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C28H36N2O6/c31-16-29(28(35)36)23-9-1-2-10-24(23)30(26(32)27(33)34)22-14-19-7-4-8-20(15-22)25(19)21-12-17-5-3-6-18(11-17)13-21/h1-2,9-10,16-22,25H,3-8,11-15H2,(H,33,34)(H,35,36)/t17-,18+,19-,20+,21?,22?,25?
InChIKeySUEQYJNUQLGESK-WZCIZKEXSA-N
MW496.60 g/mol
LogP5.16
Rot. Bonds5

About 2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid

2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid (PubChem CID 122530824) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid
PubChem CID122530824
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid
SMILESO=CN(C(=O)O)c1ccccc1N(C(=O)C(=O)O)C1C[C@H]2CCC[C@@H](C1)C2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C28H36N2O6/c31-16-29(28(35)36)23-9-1-2-10-24(23)30(26(32)27(33)34)22-14-19-7-4-8-20(15-22)25(19)21-12-17-5-3-6-18(11-17)13-21/h1-2,9-10,16-22,25H,3-8,11-15H2,(H,33,34)(H,35,36)/t17-,18+,19-,20+,21?,22?,25?
InChIKeySUEQYJNUQLGESK-WZCIZKEXSA-N
XLogP5.16
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid (CID 122530824) is 2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid is O=CN(C(=O)O)c1ccccc1N(C(=O)C(=O)O)C1C[C@H]2CCC[C@@H](C1)C2C1C[C@H]2CCC[C@@H](C1)C2.
What is the InChIKey of 2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid?
The InChIKey is SUEQYJNUQLGESK-WZCIZKEXSA-N. The full InChI is InChI=1S/C28H36N2O6/c31-16-29(28(35)36)23-9-1-2-10-24(23)30(26(32)27(33)34)22-14-19-7-4-8-20(15-22)25(19)21-12-17-5-3-6-18(11-17)13-21/h1-2,9-10,16-22,25H,3-8,11-15H2,(H,33,34)(H,35,36)/t17-,18+,19-,20+,21?,22?,25?.
What are the key properties of 2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid?
2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid has a molecular weight of 496.60 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid is sourced from PubChem (CID 122530824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).