2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(2-phenoxyethylamino)-1-phenylethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride

C33H40Cl2N6O5 — CID 158691946

About 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(2-phenoxyethylamino)-1-phenylethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride

2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(2-phenoxyethylamino)-1-phenylethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride (PubChem CID 158691946) has the molecular formula C33H40Cl2N6O5 and a molecular weight of 671.63 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(2-phenoxyethylamino)-1-phenylethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(2-phenoxyethylamino)-1-phenylethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride
• PubChem CID: 158691946
• Molecular Formula: C33H40Cl2N6O5
• Molecular Weight: 671.63 g/mol
• Exact Mass: 670.24
• IUPAC Name: 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(2-phenoxyethylamino)-1-phenylethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)NCCOc2ccccc2)c2ccccc2)cn1.Cl.Cl
• InChI: InChI=1S/C33H38N6O5.2ClH/c1-33(2,34)32(42)37-27(22-43-21-24-12-6-3-7-13-24)30(40)38-28-20-39(23-36-28)29(25-14-8-4-9-15-25)31(41)35-18-19-44-26-16-10-5-11-17-26;;/h3-17,20,23,27,29H,18-19,21-22,34H2,1-2H3,(H,35,41)(H,37,42)(H,38,40);2*1H/t27-,29?;;/m1../s1
• InChIKey: SSAQXHONHWTFIB-ZNASKQPSSA-N
• XLogP: 3.89
• TPSA: 149.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.63
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(2-phenoxyethylamino)-1-phenylethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride (CID 158691946) is 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(2-phenoxyethylamino)-1-phenylethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride.

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

The canonical SMILES for 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(2-phenoxyethylamino)-1-phenylethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)NCCOc2ccccc2)c2ccccc2)cn1.Cl.Cl.

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

The InChIKey is SSAQXHONHWTFIB-ZNASKQPSSA-N. The full InChI is InChI=1S/C33H38N6O5.2ClH/c1-33(2,34)32(42)37-27(22-43-21-24-12-6-3-7-13-24)30(40)38-28-20-39(23-36-28)29(25-14-8-4-9-15-25)31(41)35-18-19-44-26-16-10-5-11-17-26;;/h3-17,20,23,27,29H,18-19,21-22,34H2,1-2H3,(H,35,41)(H,37,42)(H,38,40);2*1H/t27-,29?;;/m1../s1.

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

2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(2-phenoxyethylamino)-1-phenylethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride has a molecular weight of 671.63 g/mol, XLogP of 3.89, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(2-phenoxyethylamino)-1-phenylethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride is sourced from PubChem (CID 158691946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).