3-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid

C28H33N5O6 — CID 10280257

About 3-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid

3-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid (PubChem CID 10280257) has the molecular formula C28H33N5O6 and a molecular weight of 535.60 g/mol. Its IUPAC name is 3-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid
• PubChem CID: 10280257
• Molecular Formula: C28H33N5O6
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.24
• IUPAC Name: 3-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid
• SMILES: CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(N)C(=O)O)CC2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C28H33N5O6/c1-27(29,26(37)38)24(35)30-21(17-39-16-20-11-7-4-8-12-20)23(34)33-14-13-22-28(18-33,25(36)32(2)31-22)15-19-9-5-3-6-10-19/h3-12,21H,13-18,29H2,1-2H3,(H,30,35)(H,37,38)
• InChIKey: IPUVXHPTANXCSK-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 154.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid (CID 10280257) is 3-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid.

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

The canonical SMILES for 3-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid is CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(N)C(=O)O)CC2(Cc2ccccc2)C1=O.

What is the InChIKey of 3-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid?

The InChIKey is IPUVXHPTANXCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6/c1-27(29,26(37)38)24(35)30-21(17-39-16-20-11-7-4-8-12-20)23(34)33-14-13-22-28(18-33,25(36)32(2)31-22)15-19-9-5-3-6-10-19/h3-12,21H,13-18,29H2,1-2H3,(H,30,35)(H,37,38).

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

3-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid has a molecular weight of 535.60 g/mol, XLogP of 0.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 10280257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).