N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide

C31H36N6O4 — CID 69251501

About N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide

N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide (PubChem CID 69251501) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide
• PubChem CID: 69251501
• Molecular Formula: C31H36N6O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.28
• IUPAC Name: N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide
• SMILES: CC(C)(C)c1ccc(-n2nc(-c3cc[n+]([O-])cc3)cc2NCCCC(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1
• InChI: InChI=1S/C31H36N6O4/c1-31(2,3)23-8-10-24(11-9-23)37-28(20-27(35-37)22-14-17-36(41)18-15-22)33-16-4-5-29(39)34-30(40)26(32)19-21-6-12-25(38)13-7-21/h6-15,17-18,20,26,33,38H,4-5,16,19,32H2,1-3H3,(H,34,39,40)/t26-/m0/s1
• InChIKey: MZCIVIOZXSOCRG-SANMLTNESA-N
• XLogP: 3.58
• TPSA: 149.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide?

The IUPAC name of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide (CID 69251501) is N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide.

What is the SMILES notation for N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide?

The canonical SMILES for N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide is CC(C)(C)c1ccc(-n2nc(-c3cc[n+]([O-])cc3)cc2NCCCC(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1.

What is the InChIKey of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide?

The InChIKey is MZCIVIOZXSOCRG-SANMLTNESA-N. The full InChI is InChI=1S/C31H36N6O4/c1-31(2,3)23-8-10-24(11-9-23)37-28(20-27(35-37)22-14-17-36(41)18-15-22)33-16-4-5-29(39)34-30(40)26(32)19-21-6-12-25(38)13-7-21/h6-15,17-18,20,26,33,38H,4-5,16,19,32H2,1-3H3,(H,34,39,40)/t26-/m0/s1.

What are the key properties of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide?

N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide has a molecular weight of 556.67 g/mol, XLogP of 3.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-oxidopyridin-1-ium-4-yl)pyrazol-5-yl]amino]butanamide is sourced from PubChem (CID 69251501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).