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

C32H43N3O3 — CID 67182970

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

3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67182970) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is 3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• PubChem CID: 67182970
• Molecular Formula: C32H43N3O3
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.33
• IUPAC Name: 3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• SMILES: NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)Cc2ccccc2)c1
• InChI: InChI=1S/C32H43N3O3/c33-31(37)26-13-7-12-25(19-26)27-20-28-14-15-29(21-27)35(28)17-16-34(22-24-10-5-2-6-11-24)32(38)30(36)18-23-8-3-1-4-9-23/h1,3-4,7-9,12-13,19,24,27-30,36H,2,5-6,10-11,14-18,20-22H2,(H2,33,37)/t27?,28-,29+,30-/m0/s1
• InChIKey: TXZMNBIPFBSSPK-ZGISXQDKSA-N
• XLogP: 4.51
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The IUPAC name of 3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67182970) is 3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

What is the SMILES notation for 3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The canonical SMILES for 3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)Cc2ccccc2)c1.

What is the InChIKey of 3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The InChIKey is TXZMNBIPFBSSPK-ZGISXQDKSA-N. The full InChI is InChI=1S/C32H43N3O3/c33-31(37)26-13-7-12-25(19-26)27-20-28-14-15-29(21-27)35(28)17-16-34(22-24-10-5-2-6-11-24)32(38)30(36)18-23-8-3-1-4-9-23/h1,3-4,7-9,12-13,19,24,27-30,36H,2,5-6,10-11,14-18,20-22H2,(H2,33,37)/t27?,28-,29+,30-/m0/s1.

What are the key properties of 3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 517.71 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67182970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).