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

C31H42N2O3 — CID 67183260

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

(2S)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide (PubChem CID 67183260) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is (2S)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide
• PubChem CID: 67183260
• Molecular Formula: C31H42N2O3
• Molecular Weight: 490.69 g/mol
• Exact Mass: 490.32
• IUPAC Name: (2S)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide
• SMILES: O=C([C@@H](O)Cc1ccccc1)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1
• InChI: InChI=1S/C31H42N2O3/c34-29-13-7-12-25(21-29)26-19-27-14-15-28(20-26)33(27)17-16-32(22-24-10-5-2-6-11-24)31(36)30(35)18-23-8-3-1-4-9-23/h1,3-4,7-9,12-13,21,24,26-28,30,34-35H,2,5-6,10-11,14-20,22H2/t26?,27-,28+,30-/m0/s1
• InChIKey: BIRJBNROQLNSKY-WKQAHSKUSA-N
• XLogP: 5.12
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.69
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide (CID 67183260) is (2S)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide is O=C([C@@H](O)Cc1ccccc1)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1.

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

The InChIKey is BIRJBNROQLNSKY-WKQAHSKUSA-N. The full InChI is InChI=1S/C31H42N2O3/c34-29-13-7-12-25(21-29)26-19-27-14-15-28(20-26)33(27)17-16-32(22-24-10-5-2-6-11-24)31(36)30(35)18-23-8-3-1-4-9-23/h1,3-4,7-9,12-13,21,24,26-28,30,34-35H,2,5-6,10-11,14-20,22H2/t26?,27-,28+,30-/m0/s1.

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

(2S)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide has a molecular weight of 490.69 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 67183260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).