(2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride

C26H33ClN4O6 — CID 67032874

About (2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride

(2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride (PubChem CID 67032874) has the molecular formula C26H33ClN4O6 and a molecular weight of 533.03 g/mol. Its IUPAC name is (2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
• PubChem CID: 67032874
• Molecular Formula: C26H33ClN4O6
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.21
• IUPAC Name: (2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
• SMILES: COC(C)(C)CCOc1ccccc1N1CCO[C@H]([C@@H](O)C(=O)Nc2ccc(C#N)c(CN)c2)C1=O.Cl
• InChI: InChI=1S/C26H32N4O6.ClH/c1-26(2,34-3)10-12-35-21-7-5-4-6-20(21)30-11-13-36-23(25(30)33)22(31)24(32)29-19-9-8-17(15-27)18(14-19)16-28;/h4-9,14,22-23,31H,10-13,16,28H2,1-3H3,(H,29,32);1H/t22-,23-;/m1./s1
• InChIKey: PEJVFCOWGZSHHW-OHIDFYLOSA-N
• XLogP: 2.36
• TPSA: 147.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?

The IUPAC name of (2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride (CID 67032874) is (2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride.

What is the SMILES notation for (2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?

The canonical SMILES for (2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride is COC(C)(C)CCOc1ccccc1N1CCO[C@H]([C@@H](O)C(=O)Nc2ccc(C#N)c(CN)c2)C1=O.Cl.

What is the InChIKey of (2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?

The InChIKey is PEJVFCOWGZSHHW-OHIDFYLOSA-N. The full InChI is InChI=1S/C26H32N4O6.ClH/c1-26(2,34-3)10-12-35-21-7-5-4-6-20(21)30-11-13-36-23(25(30)33)22(31)24(32)29-19-9-8-17(15-27)18(14-19)16-28;/h4-9,14,22-23,31H,10-13,16,28H2,1-3H3,(H,29,32);1H/t22-,23-;/m1./s1.

What are the key properties of (2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride?

(2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride has a molecular weight of 533.03 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 67032874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).