N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]-N-(2-hydroxyethyl)butanamide

C33H40N6O4 — CID 69252448

About N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]-N-(2-hydroxyethyl)butanamide

N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]-N-(2-hydroxyethyl)butanamide (PubChem CID 69252448) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]-N-(2-hydroxyethyl)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]-N-(2-hydroxyethyl)butanamide
• PubChem CID: 69252448
• Molecular Formula: C33H40N6O4
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.31
• IUPAC Name: N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]-N-(2-hydroxyethyl)butanamide
• SMILES: CC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2NCCCC(=O)N(CCO)[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
• InChI: InChI=1S/C33H40N6O4/c1-33(2,3)25-10-12-26(13-11-25)39-30(21-28(37-39)24-6-4-16-35-22-24)36-17-5-7-31(42)38(18-19-40)29(32(34)43)20-23-8-14-27(41)15-9-23/h4,6,8-16,21-22,29,36,40-41H,5,7,17-20H2,1-3H3,(H2,34,43)/t29-/m0/s1
• InChIKey: YYMDKXBWTMTNDM-LJAQVGFWSA-N
• XLogP: 4.05
• TPSA: 146.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]-N-(2-hydroxyethyl)butanamide?

The IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]-N-(2-hydroxyethyl)butanamide (CID 69252448) is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]-N-(2-hydroxyethyl)butanamide.

What is the SMILES notation for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]-N-(2-hydroxyethyl)butanamide?

The canonical SMILES for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]-N-(2-hydroxyethyl)butanamide is CC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2NCCCC(=O)N(CCO)[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.

What is the InChIKey of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]-N-(2-hydroxyethyl)butanamide?

The InChIKey is YYMDKXBWTMTNDM-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-33(2,3)25-10-12-26(13-11-25)39-30(21-28(37-39)24-6-4-16-35-22-24)36-17-5-7-31(42)38(18-19-40)29(32(34)43)20-23-8-14-27(41)15-9-23/h4,6,8-16,21-22,29,36,40-41H,5,7,17-20H2,1-3H3,(H2,34,43)/t29-/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]-N-(2-hydroxyethyl)butanamide?

N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]-N-(2-hydroxyethyl)butanamide has a molecular weight of 584.72 g/mol, XLogP of 4.05, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]-N-(2-hydroxyethyl)butanamide is sourced from PubChem (CID 69252448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).