3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C26H33N3O4 — CID 68547343

IUPAC3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2CC3CCC(C2)N3CCN(Cc2ccccc2)C(=O)[C@@H](O)CO)c1
InChIInChI=1S/C26H33N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h1-8,13,21-24,30-31H,9-12,14-17H2,(H2,27,32)/t21?,22?,23?,24-/m0/s1
InChIKeyPPZZXBDAPRZIBP-GVWQBGCGSA-N
MW451.57 g/mol
LogP1.88
Rot. Bonds9

About 3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 68547343) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID68547343
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2CC3CCC(C2)N3CCN(Cc2ccccc2)C(=O)[C@@H](O)CO)c1
InChIInChI=1S/C26H33N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h1-8,13,21-24,30-31H,9-12,14-17H2,(H2,27,32)/t21?,22?,23?,24-/m0/s1
InChIKeyPPZZXBDAPRZIBP-GVWQBGCGSA-N
XLogP1.88
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[8-[3-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184091
3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183440
3-[8-[2-[cyclobutylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184025
3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 134133742
3-[(5S)-8-[2-[cyclohexylmethyl(2,3-dihydroxypropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 69044624
3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67185268
3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896361
3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67182970
3-[8-[3-[benzyl-(2-hydroxyacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896237
3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183386
3-[8-[2-[(4,4-difluorocyclohexyl)methyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 175832144
3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184126

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 68547343) is 3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1cccc(C2CC3CCC(C2)N3CCN(Cc2ccccc2)C(=O)[C@@H](O)CO)c1.
What is the InChIKey of 3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is PPZZXBDAPRZIBP-GVWQBGCGSA-N. The full InChI is InChI=1S/C26H33N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h1-8,13,21-24,30-31H,9-12,14-17H2,(H2,27,32)/t21?,22?,23?,24-/m0/s1.
What are the key properties of 3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 451.57 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 68547343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).