N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide

C31H33Cl2N5O4 — CID 58784710

About N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide

N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide (PubChem CID 58784710) has the molecular formula C31H33Cl2N5O4 and a molecular weight of 610.54 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
• PubChem CID: 58784710
• Molecular Formula: C31H33Cl2N5O4
• Molecular Weight: 610.54 g/mol
• Exact Mass: 609.19
• IUPAC Name: N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
• SMILES: CC(C)(C)Oc1ccc(C[C@H](NC(=O)CCCOc2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)C(N)=O)cc1
• InChI: InChI=1S/C31H33Cl2N5O4/c1-31(2,3)42-23-11-8-20(9-12-23)16-27(30(34)40)36-28(39)7-5-15-41-29-18-26(21-6-4-14-35-19-21)37-38(29)22-10-13-24(32)25(33)17-22/h4,6,8-14,17-19,27H,5,7,15-16H2,1-3H3,(H2,34,40)(H,36,39)/t27-/m0/s1
• InChIKey: UPSXXJMVMMQZKR-MHZLTWQESA-N
• XLogP: 5.79
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.54
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?

The IUPAC name of N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide (CID 58784710) is N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide.

What is the SMILES notation for N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?

The canonical SMILES for N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide is CC(C)(C)Oc1ccc(C[C@H](NC(=O)CCCOc2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)C(N)=O)cc1.

What is the InChIKey of N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?

The InChIKey is UPSXXJMVMMQZKR-MHZLTWQESA-N. The full InChI is InChI=1S/C31H33Cl2N5O4/c1-31(2,3)42-23-11-8-20(9-12-23)16-27(30(34)40)36-28(39)7-5-15-41-29-18-26(21-6-4-14-35-19-21)37-38(29)22-10-13-24(32)25(33)17-22/h4,6,8-14,17-19,27H,5,7,15-16H2,1-3H3,(H2,34,40)(H,36,39)/t27-/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?

N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide has a molecular weight of 610.54 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide is sourced from PubChem (CID 58784710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).