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

C38H49N7O3 — CID 69250975

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

N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]butanamide (PubChem CID 69250975) has the molecular formula C38H49N7O3 and a molecular weight of 651.86 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]butanamide
• PubChem CID: 69250975
• Molecular Formula: C38H49N7O3
• Molecular Weight: 651.86 g/mol
• Exact Mass: 651.39
• IUPAC Name: N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]butanamide
• SMILES: CN1CCCC1CCN(C(=O)CCCNc1cc(-c2ccncc2)nn1-c1ccc(C(C)(C)C)cc1)[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C38H49N7O3/c1-38(2,3)29-11-13-31(14-12-29)45-35(26-33(42-45)28-17-21-40-22-18-28)41-20-5-8-36(47)44(24-19-30-7-6-23-43(30)4)34(37(39)48)25-27-9-15-32(46)16-10-27/h9-18,21-22,26,30,34,41,46H,5-8,19-20,23-25H2,1-4H3,(H2,39,48)/t30?,34-/m0/s1
• InChIKey: NYICYTWBRKLSQL-WQMUIRCLSA-N
• XLogP: 5.54
• TPSA: 129.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.86
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
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-4-ylpyrazol-5-yl]amino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]butanamide?

The IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]butanamide (CID 69250975) is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]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-4-ylpyrazol-5-yl]amino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]butanamide?

The canonical SMILES for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]butanamide is CN1CCCC1CCN(C(=O)CCCNc1cc(-c2ccncc2)nn1-c1ccc(C(C)(C)C)cc1)[C@@H](Cc1ccc(O)cc1)C(N)=O.

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

The InChIKey is NYICYTWBRKLSQL-WQMUIRCLSA-N. The full InChI is InChI=1S/C38H49N7O3/c1-38(2,3)29-11-13-31(14-12-29)45-35(26-33(42-45)28-17-21-40-22-18-28)41-20-5-8-36(47)44(24-19-30-7-6-23-43(30)4)34(37(39)48)25-27-9-15-32(46)16-10-27/h9-18,21-22,26,30,34,41,46H,5-8,19-20,23-25H2,1-4H3,(H2,39,48)/t30?,34-/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-4-ylpyrazol-5-yl]amino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]butanamide?

N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]amino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]butanamide has a molecular weight of 651.86 g/mol, XLogP of 5.54, 14 rotatable bonds, 3 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-4-ylpyrazol-5-yl]amino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]butanamide is sourced from PubChem (CID 69250975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).