(2S)-2-[[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanamide

C32H37N5O4 — CID 69251997

About (2S)-2-[[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanamide

(2S)-2-[[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanamide (PubChem CID 69251997) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is (2S)-2-[[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 69251997
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: (2S)-2-[[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanamide
• SMILES: CC(C)(C)c1ccc(-n2nc(-c3ccncc3)cc2CCCOCC(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
• InChI: InChI=1S/C32H37N5O4/c1-32(2,3)24-8-10-25(11-9-24)37-26(20-28(36-37)23-14-16-34-17-15-23)5-4-18-41-21-30(39)35-29(31(33)40)19-22-6-12-27(38)13-7-22/h6-17,20,29,38H,4-5,18-19,21H2,1-3H3,(H2,33,40)(H,35,39)/t29-/m0/s1
• InChIKey: UCNOWSLPVZDPPI-LJAQVGFWSA-N
• XLogP: 4.10
• TPSA: 132.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
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 (2S)-2-[[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of (2S)-2-[[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanamide (CID 69251997) is (2S)-2-[[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for (2S)-2-[[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for (2S)-2-[[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanamide is CC(C)(C)c1ccc(-n2nc(-c3ccncc3)cc2CCCOCC(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.

What is the InChIKey of (2S)-2-[[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanamide?

The InChIKey is UCNOWSLPVZDPPI-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-32(2,3)24-8-10-25(11-9-24)37-26(20-28(36-37)23-14-16-34-17-15-23)5-4-18-41-21-30(39)35-29(31(33)40)19-22-6-12-27(38)13-7-22/h6-17,20,29,38H,4-5,18-19,21H2,1-3H3,(H2,33,40)(H,35,39)/t29-/m0/s1.

What are the key properties of (2S)-2-[[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanamide?

(2S)-2-[[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 555.68 g/mol, XLogP of 4.10, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[3-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]propoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 69251997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).