2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride

C30H37ClN4O5S — CID 21222081

About 2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride

2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride (PubChem CID 21222081) has the molecular formula C30H37ClN4O5S and a molecular weight of 601.17 g/mol. Its IUPAC name is 2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride
• PubChem CID: 21222081
• Molecular Formula: C30H37ClN4O5S
• Molecular Weight: 601.17 g/mol
• Exact Mass: 600.22
• IUPAC Name: 2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride
• SMILES: CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCc2cc(-c3ccccc3NS(C)(=O)=O)ccc2C1.Cl
• InChI: InChI=1S/C30H36N4O5S.ClH/c1-30(2,31)29(36)32-27(20-39-19-21-9-5-4-6-10-21)28(35)34-16-15-22-17-23(13-14-24(22)18-34)25-11-7-8-12-26(25)33-40(3,37)38;/h4-14,17,27,33H,15-16,18-20,31H2,1-3H3,(H,32,36);1H
• InChIKey: WSPVWCCSJOSEMY-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.17
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride?

The IUPAC name of 2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride (CID 21222081) is 2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride.

What is the SMILES notation for 2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride?

The canonical SMILES for 2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride is CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCc2cc(-c3ccccc3NS(C)(=O)=O)ccc2C1.Cl.

What is the InChIKey of 2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride?

The InChIKey is WSPVWCCSJOSEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5S.ClH/c1-30(2,31)29(36)32-27(20-39-19-21-9-5-4-6-10-21)28(35)34-16-15-22-17-23(13-14-24(22)18-34)25-11-7-8-12-26(25)33-40(3,37)38;/h4-14,17,27,33H,15-16,18-20,31H2,1-3H3,(H,32,36);1H.

What are the key properties of 2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride?

2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride has a molecular weight of 601.17 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 21222081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).