N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride

C27H34ClN5O4 — CID 23377717

About N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride

N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride (PubChem CID 23377717) has the molecular formula C27H34ClN5O4 and a molecular weight of 528.05 g/mol. Its IUPAC name is N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride
• PubChem CID: 23377717
• Molecular Formula: C27H34ClN5O4
• Molecular Weight: 528.05 g/mol
• Exact Mass: 527.23
• IUPAC Name: N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2=NNC(=O)[C@@]2(Cc2ccccc2)C1.Cl
• InChI: InChI=1S/C27H33N5O4.ClH/c1-26(2,28)24(34)29-21(17-36-16-20-11-7-4-8-12-20)23(33)32-14-13-22-27(18-32,25(35)31-30-22)15-19-9-5-3-6-10-19;/h3-12,21H,13-18,28H2,1-2H3,(H,29,34)(H,31,35);1H/t21-,27+;/m1./s1
• InChIKey: MWVGGFCEAPWKKO-HXEWSPMQSA-N
• XLogP: 1.79
• TPSA: 126.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.05
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride?

The IUPAC name of N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride (CID 23377717) is N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride.

What is the SMILES notation for N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride?

The canonical SMILES for N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2=NNC(=O)[C@@]2(Cc2ccccc2)C1.Cl.

What is the InChIKey of N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride?

The InChIKey is MWVGGFCEAPWKKO-HXEWSPMQSA-N. The full InChI is InChI=1S/C27H33N5O4.ClH/c1-26(2,28)24(34)29-21(17-36-16-20-11-7-4-8-12-20)23(33)32-14-13-22-27(18-32,25(35)31-30-22)15-19-9-5-3-6-10-19;/h3-12,21H,13-18,28H2,1-2H3,(H,29,34)(H,31,35);1H/t21-,27+;/m1./s1.

What are the key properties of N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride?

N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride has a molecular weight of 528.05 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 23377717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).