4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide

C48H58FN5O5Si — CID 70031812

About 4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide

4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide (PubChem CID 70031812) has the molecular formula C48H58FN5O5Si and a molecular weight of 832.11 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide
• PubChem CID: 70031812
• Molecular Formula: C48H58FN5O5Si
• Molecular Weight: 832.11 g/mol
• Exact Mass: 831.42
• IUPAC Name: 4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide
• SMILES: CC(C)(C)[Si](Oc1ccc(OC[C@@H](O)CNCCc2ccc(NC3CCN(C(=O)NCCC(=O)Nc4ccc(F)cc4)CC3)cc2)cc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C48H58FN5O5Si/c1-48(2,3)60(44-10-6-4-7-11-44,45-12-8-5-9-13-45)59-43-24-22-42(23-25-43)58-35-41(55)34-50-30-26-36-14-18-38(19-15-36)52-40-28-32-54(33-29-40)47(57)51-31-27-46(56)53-39-20-16-37(49)17-21-39/h4-25,40-41,50,52,55H,26-35H2,1-3H3,(H,51,57)(H,53,56)/t41-/m0/s1
• InChIKey: ZEZKZJBUYCXCMY-RWYGWLOXSA-N
• XLogP: 6.95
• TPSA: 124.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.11
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide?

The IUPAC name of 4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide (CID 70031812) is 4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide is CC(C)(C)[Si](Oc1ccc(OC[C@@H](O)CNCCc2ccc(NC3CCN(C(=O)NCCC(=O)Nc4ccc(F)cc4)CC3)cc2)cc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide?

The InChIKey is ZEZKZJBUYCXCMY-RWYGWLOXSA-N. The full InChI is InChI=1S/C48H58FN5O5Si/c1-48(2,3)60(44-10-6-4-7-11-44,45-12-8-5-9-13-45)59-43-24-22-42(23-25-43)58-35-41(55)34-50-30-26-36-14-18-38(19-15-36)52-40-28-32-54(33-29-40)47(57)51-31-27-46(56)53-39-20-16-37(49)17-21-39/h4-25,40-41,50,52,55H,26-35H2,1-3H3,(H,51,57)(H,53,56)/t41-/m0/s1.

What are the key properties of 4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide?

4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide has a molecular weight of 832.11 g/mol, XLogP of 6.95, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide is sourced from PubChem (CID 70031812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).