2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride

C38H46Cl2N6O6 — CID 169423889

About 2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride

2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride (PubChem CID 169423889) has the molecular formula C38H46Cl2N6O6 and a molecular weight of 753.73 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride
• PubChem CID: 169423889
• Molecular Formula: C38H46Cl2N6O6
• Molecular Weight: 753.73 g/mol
• Exact Mass: 752.29
• IUPAC Name: 2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride
• SMILES: COc1ccc(C(=O)C2CCN(C(=O)C(c3ccccc3)n3cnc(NC(=O)[C@@H](COCc4ccccc4)NC(=O)C(C)(C)N)c3)CC2)cc1.Cl.Cl
• InChI: InChI=1S/C38H44N6O6.2ClH/c1-38(2,39)37(48)41-31(24-50-23-26-10-6-4-7-11-26)35(46)42-32-22-44(25-40-32)33(27-12-8-5-9-13-27)36(47)43-20-18-29(19-21-43)34(45)28-14-16-30(49-3)17-15-28;;/h4-17,22,25,29,31,33H,18-21,23-24,39H2,1-3H3,(H,41,48)(H,42,46);2*1H/t31-,33?;;/m1../s1
• InChIKey: KSXQPDDKXKKQKB-BLVDQKDISA-N
• XLogP: 4.82
• TPSA: 157.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.73
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride?

The IUPAC name of 2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride (CID 169423889) is 2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride.

What is the SMILES notation for 2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride?

The canonical SMILES for 2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride is COc1ccc(C(=O)C2CCN(C(=O)C(c3ccccc3)n3cnc(NC(=O)[C@@H](COCc4ccccc4)NC(=O)C(C)(C)N)c3)CC2)cc1.Cl.Cl.

What is the InChIKey of 2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride?

The InChIKey is KSXQPDDKXKKQKB-BLVDQKDISA-N. The full InChI is InChI=1S/C38H44N6O6.2ClH/c1-38(2,39)37(48)41-31(24-50-23-26-10-6-4-7-11-26)35(46)42-32-22-44(25-40-32)33(27-12-8-5-9-13-27)36(47)43-20-18-29(19-21-43)34(45)28-14-16-30(49-3)17-15-28;;/h4-17,22,25,29,31,33H,18-21,23-24,39H2,1-3H3,(H,41,48)(H,42,46);2*1H/t31-,33?;;/m1../s1.

What are the key properties of 2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride?

2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride has a molecular weight of 753.73 g/mol, XLogP of 4.82, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride is sourced from PubChem (CID 169423889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).