[1-[3-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C38H43N5O6 — CID 73091854

About [1-[3-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 73091854) has the molecular formula C38H43N5O6 and a molecular weight of 665.79 g/mol. Its IUPAC name is [1-[3-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 73091854
• Molecular Formula: C38H43N5O6
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.32
• IUPAC Name: [1-[3-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=CNc1cc(C(O)CNCCc2ccc(NC(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)ccc1O
• InChI: InChI=1S/C38H43N5O6/c44-26-40-34-24-29(12-15-35(34)45)36(46)25-39-20-16-27-10-13-30(14-11-27)41-37(47)19-23-43-21-17-31(18-22-43)49-38(48)42-33-9-5-4-8-32(33)28-6-2-1-3-7-28/h1-15,24,26,31,36,39,45-46H,16-23,25H2,(H,40,44)(H,41,47)(H,42,48)
• InChIKey: MSPQQLHGSZGDCM-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 152.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[3-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 73091854) is [1-[3-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

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

The canonical SMILES for [1-[3-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=CNc1cc(C(O)CNCCc2ccc(NC(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)ccc1O.

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

The InChIKey is MSPQQLHGSZGDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O6/c44-26-40-34-24-29(12-15-35(34)45)36(46)25-39-20-16-27-10-13-30(14-11-27)41-37(47)19-23-43-21-17-31(18-22-43)49-38(48)42-33-9-5-4-8-32(33)28-6-2-1-3-7-28/h1-15,24,26,31,36,39,45-46H,16-23,25H2,(H,40,44)(H,41,47)(H,42,48).

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

[1-[3-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 665.79 g/mol, XLogP of 5.53, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 73091854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).