N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,4-difluoroanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-undecoxybenzamide

C51H58F2N4O8 — CID 46879246

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,4-difluoroanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-undecoxybenzamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,4-difluoroanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-undecoxybenzamide (PubChem CID 46879246) has the molecular formula C51H58F2N4O8 and a molecular weight of 893.04 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,4-difluoroanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-undecoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,4-difluoroanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-undecoxybenzamide
• PubChem CID: 46879246
• Molecular Formula: C51H58F2N4O8
• Molecular Weight: 893.04 g/mol
• Exact Mass: 892.42
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,4-difluoroanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-undecoxybenzamide
• SMILES: CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(F)cc2F)cc1
• InChI: InChI=1S/C51H58F2N4O8/c1-2-3-4-5-6-7-8-9-10-29-65-42-26-17-37(18-27-42)48(61)55-45(30-34-11-20-39(58)21-12-34)50(63)57-47(32-36-15-24-41(60)25-16-36)51(64)56-46(31-35-13-22-40(59)23-14-35)49(62)54-44-28-19-38(52)33-43(44)53/h11-28,33,45-47,58-60H,2-10,29-32H2,1H3,(H,54,62)(H,55,61)(H,56,64)(H,57,63)/t45-,46-,47-/m0/s1
• InChIKey: LVDABHGRHQIDQM-OLCJBLMYSA-N
• XLogP: 8.43
• TPSA: 186.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.04
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	7
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-[[(2S)-1-[[(2S)-1-(2,4-difluoroanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-undecoxybenzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,4-difluoroanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-undecoxybenzamide (CID 46879246) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,4-difluoroanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-undecoxybenzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,4-difluoroanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-undecoxybenzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,4-difluoroanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-undecoxybenzamide is CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(F)cc2F)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,4-difluoroanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-undecoxybenzamide?

The InChIKey is LVDABHGRHQIDQM-OLCJBLMYSA-N. The full InChI is InChI=1S/C51H58F2N4O8/c1-2-3-4-5-6-7-8-9-10-29-65-42-26-17-37(18-27-42)48(61)55-45(30-34-11-20-39(58)21-12-34)50(63)57-47(32-36-15-24-41(60)25-16-36)51(64)56-46(31-35-13-22-40(59)23-14-35)49(62)54-44-28-19-38(52)33-43(44)53/h11-28,33,45-47,58-60H,2-10,29-32H2,1H3,(H,54,62)(H,55,61)(H,56,64)(H,57,63)/t45-,46-,47-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,4-difluoroanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-undecoxybenzamide?

N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,4-difluoroanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-undecoxybenzamide has a molecular weight of 893.04 g/mol, XLogP of 8.43, 25 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2,4-difluoroanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-undecoxybenzamide is sourced from PubChem (CID 46879246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).