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

C32H46Cl2N6O4S — CID 158468349

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

2-amino-N-[(2R)-1-[[1-[2-(azocan-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;sulfane;dihydrochloride (PubChem CID 158468349) has the molecular formula C32H46Cl2N6O4S and a molecular weight of 681.73 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[[1-[2-(azocan-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;sulfane;dihydrochloride.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-1-[[1-[2-(azocan-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;sulfane;dihydrochloride
• PubChem CID: 158468349
• Molecular Formula: C32H46Cl2N6O4S
• Molecular Weight: 681.73 g/mol
• Exact Mass: 680.27
• IUPAC Name: 2-amino-N-[(2R)-1-[[1-[2-(azocan-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;sulfane;dihydrochloride
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCCCCCC2)c2ccccc2)cn1.Cl.Cl.S
• InChI: InChI=1S/C32H42N6O4.2ClH.H2S/c1-32(2,33)31(41)35-26(22-42-21-24-14-8-6-9-15-24)29(39)36-27-20-38(23-34-27)28(25-16-10-7-11-17-25)30(40)37-18-12-4-3-5-13-19-37;;;/h6-11,14-17,20,23,26,28H,3-5,12-13,18-19,21-22,33H2,1-2H3,(H,35,41)(H,36,39);2*1H;1H2/t26-,28?;;;/m1.../s1
• InChIKey: DSZYZLMXTMRXGM-IELBMFLXSA-N
• XLogP: 4.60
• TPSA: 131.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.73
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(2R)-1-[[1-[2-(azocan-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;sulfane;dihydrochloride (CID 158468349) is 2-amino-N-[(2R)-1-[[1-[2-(azocan-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;sulfane;dihydrochloride.

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

The canonical SMILES for 2-amino-N-[(2R)-1-[[1-[2-(azocan-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;sulfane;dihydrochloride is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCCCCCC2)c2ccccc2)cn1.Cl.Cl.S.

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

The InChIKey is DSZYZLMXTMRXGM-IELBMFLXSA-N. The full InChI is InChI=1S/C32H42N6O4.2ClH.H2S/c1-32(2,33)31(41)35-26(22-42-21-24-14-8-6-9-15-24)29(39)36-27-20-38(23-34-27)28(25-16-10-7-11-17-25)30(40)37-18-12-4-3-5-13-19-37;;;/h6-11,14-17,20,23,26,28H,3-5,12-13,18-19,21-22,33H2,1-2H3,(H,35,41)(H,36,39);2*1H;1H2/t26-,28?;;;/m1.../s1.

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

2-amino-N-[(2R)-1-[[1-[2-(azocan-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;sulfane;dihydrochloride has a molecular weight of 681.73 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-1-[[1-[2-(azocan-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;sulfane;dihydrochloride is sourced from PubChem (CID 158468349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).