[1-[3-[2,5-diethyl-4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C41H49N5O6 — CID 87086759

About [1-[3-[2,5-diethyl-4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[2,5-diethyl-4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 87086759) has the molecular formula C41H49N5O6 and a molecular weight of 707.87 g/mol. Its IUPAC name is [1-[3-[2,5-diethyl-4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[2,5-diethyl-4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 87086759
• Molecular Formula: C41H49N5O6
• Molecular Weight: 707.87 g/mol
• Exact Mass: 707.37
• IUPAC Name: [1-[3-[2,5-diethyl-4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CCc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(CC)cc1CNC[C@@H](O)c1ccc(O)c(NC=O)c1
• InChI: InChI=1S/C41H49N5O6/c1-3-28-23-36(29(4-2)22-32(28)25-42-26-39(49)31-14-15-38(48)37(24-31)43-27-47)44-40(50)18-21-46-19-16-33(17-20-46)52-41(51)45-35-13-9-8-12-34(35)30-10-6-5-7-11-30/h5-15,22-24,27,33,39,42,48-49H,3-4,16-21,25-26H2,1-2H3,(H,43,47)(H,44,50)(H,45,51)/t39-/m1/s1
• InChIKey: KHWHYAGSWBXBEZ-LDLOPFEMSA-N
• XLogP: 6.62
• TPSA: 152.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.87
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2,5-diethyl-4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[3-[2,5-diethyl-4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 87086759) is [1-[3-[2,5-diethyl-4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[3-[2,5-diethyl-4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[3-[2,5-diethyl-4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CCc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(CC)cc1CNC[C@@H](O)c1ccc(O)c(NC=O)c1.

What is the InChIKey of [1-[3-[2,5-diethyl-4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is KHWHYAGSWBXBEZ-LDLOPFEMSA-N. The full InChI is InChI=1S/C41H49N5O6/c1-3-28-23-36(29(4-2)22-32(28)25-42-26-39(49)31-14-15-38(48)37(24-31)43-27-47)44-40(50)18-21-46-19-16-33(17-20-46)52-41(51)45-35-13-9-8-12-34(35)30-10-6-5-7-11-30/h5-15,22-24,27,33,39,42,48-49H,3-4,16-21,25-26H2,1-2H3,(H,43,47)(H,44,50)(H,45,51)/t39-/m1/s1.

What are the key properties of [1-[3-[2,5-diethyl-4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[3-[2,5-diethyl-4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 707.87 g/mol, XLogP of 6.62, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[2,5-diethyl-4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 87086759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).