N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide

C27H33N5O4 — CID 118862733

About N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide

N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 118862733) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide
• PubChem CID: 118862733
• Molecular Formula: C27H33N5O4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.25
• IUPAC Name: N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide
• SMILES: CN1N=C2CCN(C(=O)[C@@H](COc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C27H33N5O4/c1-26(2,28)24(34)29-21(17-36-20-12-8-5-9-13-20)23(33)32-15-14-22-27(18-32,25(35)31(3)30-22)16-19-10-6-4-7-11-19/h4-13,21H,14-18,28H2,1-3H3,(H,29,34)/t21-,27-/m1/s1
• InChIKey: IONCKZNFRIZZEU-JIPXPUAJSA-N
• XLogP: 1.58
• TPSA: 117.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide?

The IUPAC name of N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide (CID 118862733) is N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide.

What is the SMILES notation for N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide?

The canonical SMILES for N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide is CN1N=C2CCN(C(=O)[C@@H](COc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O.

What is the InChIKey of N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide?

The InChIKey is IONCKZNFRIZZEU-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-26(2,28)24(34)29-21(17-36-20-12-8-5-9-13-20)23(33)32-15-14-22-27(18-32,25(35)31(3)30-22)16-19-10-6-4-7-11-19/h4-13,21H,14-18,28H2,1-3H3,(H,29,34)/t21-,27-/m1/s1.

What are the key properties of N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide?

N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 491.59 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 118862733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).