2-amino-N-[(2R)-1-[[1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C31H37FN6O5 — CID 59976033

About 2-amino-N-[(2R)-1-[[1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-1-[[1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 59976033) has the molecular formula C31H37FN6O5 and a molecular weight of 592.67 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[[1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-1-[[1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• PubChem CID: 59976033
• Molecular Formula: C31H37FN6O5
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.28
• IUPAC Name: 2-amino-N-[(2R)-1-[[1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(CC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cn1
• InChI: InChI=1S/C31H37FN6O5/c1-31(2,33)30(42)35-25(19-43-18-21-6-4-3-5-7-21)29(41)36-26-16-37(20-34-26)17-27(39)38-14-12-23(13-15-38)28(40)22-8-10-24(32)11-9-22/h3-11,16,20,23,25H,12-15,17-19,33H2,1-2H3,(H,35,42)(H,36,41)/t25-/m1/s1
• InChIKey: GLBSZNYISGLGGM-RUZDIDTESA-N
• XLogP: 2.52
• TPSA: 148.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(2R)-1-[[1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 59976033) is 2-amino-N-[(2R)-1-[[1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

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

The canonical SMILES for 2-amino-N-[(2R)-1-[[1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(CC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cn1.

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

The InChIKey is GLBSZNYISGLGGM-RUZDIDTESA-N. The full InChI is InChI=1S/C31H37FN6O5/c1-31(2,33)30(42)35-25(19-43-18-21-6-4-3-5-7-21)29(41)36-26-16-37(20-34-26)17-27(39)38-14-12-23(13-15-38)28(40)22-8-10-24(32)11-9-22/h3-11,16,20,23,25H,12-15,17-19,33H2,1-2H3,(H,35,42)(H,36,41)/t25-/m1/s1.

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

2-amino-N-[(2R)-1-[[1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 592.67 g/mol, XLogP of 2.52, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-1-[[1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 59976033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).