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

C37H41N5O6 — CID 87444554

IUPAC[1-[3-[4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=CNc1cc([C@H](O)CNCc2ccc(NC(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)ccc1O
InChIInChI=1S/C37H41N5O6/c43-25-39-33-22-28(12-15-34(33)44)35(45)24-38-23-26-10-13-29(14-11-26)40-36(46)18-21-42-19-16-30(17-20-42)48-37(47)41-32-9-5-4-8-31(32)27-6-2-1-3-7-27/h1-15,22,25,30,35,38,44-45H,16-21,23-24H2,(H,39,43)(H,40,46)(H,41,47)/t35-/m1/s1
InChIKeyIYLGFGHRVXEGOR-PGUFJCEWSA-N
MW651.76 g/mol
LogP5.49
Rot. Bonds14

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

[1-[3-[4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 87444554) has the molecular formula C37H41N5O6 and a molecular weight of 651.76 g/mol. Its IUPAC name is [1-[3-[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-[4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID87444554
Molecular FormulaC37H41N5O6
Molecular Weight651.76 g/mol
Exact Mass651.31
IUPAC Name[1-[3-[4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=CNc1cc([C@H](O)CNCc2ccc(NC(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)ccc1O
InChIInChI=1S/C37H41N5O6/c43-25-39-33-22-28(12-15-34(33)44)35(45)24-38-23-26-10-13-29(14-11-26)40-36(46)18-21-42-19-16-30(17-20-42)48-37(47)41-32-9-5-4-8-31(32)27-6-2-1-3-7-27/h1-15,22,25,30,35,38,44-45H,16-21,23-24H2,(H,39,43)(H,40,46)(H,41,47)/t35-/m1/s1
InChIKeyIYLGFGHRVXEGOR-PGUFJCEWSA-N
XLogP5.49
TPSA152.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.76
LogP ≤ 55.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[3-[4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[3-[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-[4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 87444554) is [1-[3-[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-[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-[4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=CNc1cc([C@H](O)CNCc2ccc(NC(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)ccc1O.
What is the InChIKey of [1-[3-[4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is IYLGFGHRVXEGOR-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H41N5O6/c43-25-39-33-22-28(12-15-34(33)44)35(45)24-38-23-26-10-13-29(14-11-26)40-36(46)18-21-42-19-16-30(17-20-42)48-37(47)41-32-9-5-4-8-31(32)27-6-2-1-3-7-27/h1-15,22,25,30,35,38,44-45H,16-21,23-24H2,(H,39,43)(H,40,46)(H,41,47)/t35-/m1/s1.
What are the key properties of [1-[3-[4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[3-[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 651.76 g/mol, XLogP of 5.49, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[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 87444554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).