(2R)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylbutanamide

C32H44N2O3 — CID 67183852

About (2R)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylbutanamide

(2R)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylbutanamide (PubChem CID 67183852) has the molecular formula C32H44N2O3 and a molecular weight of 504.72 g/mol. Its IUPAC name is (2R)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylbutanamide
• PubChem CID: 67183852
• Molecular Formula: C32H44N2O3
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.34
• IUPAC Name: (2R)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylbutanamide
• SMILES: O=C([C@H](O)CCc1ccccc1)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1
• InChI: InChI=1S/C32H44N2O3/c35-30-13-7-12-26(22-30)27-20-28-15-16-29(21-27)34(28)19-18-33(23-25-10-5-2-6-11-25)32(37)31(36)17-14-24-8-3-1-4-9-24/h1,3-4,7-9,12-13,22,25,27-29,31,35-36H,2,5-6,10-11,14-21,23H2/t27?,28-,29+,31-/m1/s1
• InChIKey: WXPPBDVLKKEQLM-PBOPPVSOSA-N
• XLogP: 5.51
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylbutanamide?

The IUPAC name of (2R)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylbutanamide (CID 67183852) is (2R)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylbutanamide.

What is the SMILES notation for (2R)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylbutanamide?

The canonical SMILES for (2R)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylbutanamide is O=C([C@H](O)CCc1ccccc1)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1.

What is the InChIKey of (2R)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylbutanamide?

The InChIKey is WXPPBDVLKKEQLM-PBOPPVSOSA-N. The full InChI is InChI=1S/C32H44N2O3/c35-30-13-7-12-26(22-30)27-20-28-15-16-29(21-27)34(28)19-18-33(23-25-10-5-2-6-11-25)32(37)31(36)17-14-24-8-3-1-4-9-24/h1,3-4,7-9,12-13,22,25,27-29,31,35-36H,2,5-6,10-11,14-21,23H2/t27?,28-,29+,31-/m1/s1.

What are the key properties of (2R)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylbutanamide?

(2R)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylbutanamide has a molecular weight of 504.72 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylbutanamide is sourced from PubChem (CID 67183852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).