3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C27H35N3O4 — CID 67183440

IUPAC3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CCc2ccccc2)C(=O)[C@@H](O)CO)c1
InChIInChI=1S/C27H35N3O4/c28-26(33)21-8-4-7-20(15-21)22-16-23-9-10-24(17-22)30(23)14-13-29(27(34)25(32)18-31)12-11-19-5-2-1-3-6-19/h1-8,15,22-25,31-32H,9-14,16-18H2,(H2,28,33)/t22?,23-,24+,25-/m0/s1
InChIKeyDFTPXGUTOPHVQA-WQYPUDFKSA-N
MW465.59 g/mol
LogP1.92
Rot. Bonds10

About 3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67183440) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67183440
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CCc2ccccc2)C(=O)[C@@H](O)CO)c1
InChIInChI=1S/C27H35N3O4/c28-26(33)21-8-4-7-20(15-21)22-16-23-9-10-24(17-22)30(23)14-13-29(27(34)25(32)18-31)12-11-19-5-2-1-3-6-19/h1-8,15,22-25,31-32H,9-14,16-18H2,(H2,28,33)/t22?,23-,24+,25-/m0/s1
InChIKeyDFTPXGUTOPHVQA-WQYPUDFKSA-N
XLogP1.92
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide with MolForge

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Related Compounds

3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 68547343
3-[8-[3-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184091
3-[8-[2-[cyclobutylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184025
3-[(5S)-8-[2-[cyclohexylmethyl(2,3-dihydroxypropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 69044624
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-[(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-[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
3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183177
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-[8-[3-[benzyl-(2-hydroxyacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896237

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67183440) is 3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CCc2ccccc2)C(=O)[C@@H](O)CO)c1.
What is the InChIKey of 3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is DFTPXGUTOPHVQA-WQYPUDFKSA-N. The full InChI is InChI=1S/C27H35N3O4/c28-26(33)21-8-4-7-20(15-21)22-16-23-9-10-24(17-22)30(23)14-13-29(27(34)25(32)18-31)12-11-19-5-2-1-3-6-19/h1-8,15,22-25,31-32H,9-14,16-18H2,(H2,28,33)/t22?,23-,24+,25-/m0/s1.
What are the key properties of 3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 465.59 g/mol, XLogP of 1.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67183440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).