N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid

C32H45N5O7S — CID 22557125

About N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid

N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid (PubChem CID 22557125) has the molecular formula C32H45N5O7S and a molecular weight of 643.81 g/mol. Its IUPAC name is N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid.

Molecular Properties

• Compound Name: N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid
• PubChem CID: 22557125
• Molecular Formula: C32H45N5O7S
• Molecular Weight: 643.81 g/mol
• Exact Mass: 643.30
• IUPAC Name: N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid
• SMILES: CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2=NN(C(C)(C)C)C(=O)C2(Cc2ccccc2)C1.CS(=O)(=O)O
• InChI: InChI=1S/C31H41N5O4.CH4O3S/c1-29(2,3)36-28(39)31(18-22-12-8-6-9-13-22)21-35(17-16-25(31)34-36)26(37)24(33-27(38)30(4,5)32)20-40-19-23-14-10-7-11-15-23;1-5(2,3)4/h6-15,24H,16-21,32H2,1-5H3,(H,33,38);1H3,(H,2,3,4)
• InChIKey: WNJYIICTZQJABN-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 171.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid?

The IUPAC name of N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid (CID 22557125) is N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid.

What is the SMILES notation for N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid?

The canonical SMILES for N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid is CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2=NN(C(C)(C)C)C(=O)C2(Cc2ccccc2)C1.CS(=O)(=O)O.

What is the InChIKey of N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid?

The InChIKey is WNJYIICTZQJABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4.CH4O3S/c1-29(2,3)36-28(39)31(18-22-12-8-6-9-13-22)21-35(17-16-25(31)34-36)26(37)24(33-27(38)30(4,5)32)20-40-19-23-14-10-7-11-15-23;1-5(2,3)4/h6-15,24H,16-21,32H2,1-5H3,(H,33,38);1H3,(H,2,3,4).

What are the key properties of N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid?

N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid has a molecular weight of 643.81 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3a-benzyl-2-tert-butyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;methanesulfonic acid is sourced from PubChem (CID 22557125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).