(2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide

C22H34N2O7 — CID 159345911

IUPAC(2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide
SMILESCCCC(=O)COCCOCCNC(=O)[C@H](CO)CC(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C22H34N2O7/c1-2-3-19(27)15-31-11-10-30-9-8-24-22(29)17(14-25)13-21(28)20(23)12-16-4-6-18(26)7-5-16/h4-7,17,20,25-26H,2-3,8-15,23H2,1H3,(H,24,29)/t17-,20?/m0/s1
InChIKeyXERFMEQXJPZZKI-DIMJTDRSSA-N
MW438.52 g/mol
LogP0.35
Rot. Bonds17

About (2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide

(2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide (PubChem CID 159345911) has the molecular formula C22H34N2O7 and a molecular weight of 438.52 g/mol. Its IUPAC name is (2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide.

Molecular Properties

Compound Name(2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide
PubChem CID159345911
Molecular FormulaC22H34N2O7
Molecular Weight438.52 g/mol
Exact Mass438.24
IUPAC Name(2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide
SMILESCCCC(=O)COCCOCCNC(=O)[C@H](CO)CC(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C22H34N2O7/c1-2-3-19(27)15-31-11-10-30-9-8-24-22(29)17(14-25)13-21(28)20(23)12-16-4-6-18(26)7-5-16/h4-7,17,20,25-26H,2-3,8-15,23H2,1H3,(H,24,29)/t17-,20?/m0/s1
InChIKeyXERFMEQXJPZZKI-DIMJTDRSSA-N
XLogP0.35
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide with MolForge

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Related Compounds

N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]-2-(2-ethoxyethoxy)acetamide;(2S,5S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide
CID 159345912
(2S,5S)-5-amino-N-[2-[2-[(8S)-8-amino-9-[(2S)-2-cyanopyrrolidin-1-yl]-2,9-dioxononoxy]ethoxy]ethyl]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanamide
CID 91451042
(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 106236638
(2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-3-hydroxy-N-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethyl]propanamide
CID 70994548
(2R)-2-amino-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 104904975
CID 59576396
CID 59576396
2-amino-N-(3-butoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 114350754
5-amino-N-[2-[2-[2-[2-[[5-amino-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanoyl]amino]ethyl-[2-[2-[2-[butyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethylamino]ethyl-[5-(2-methoxyethoxy)-4-oxopentyl]amino]ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohexanamide
CID 148703645
(2R)-2-amino-N-(3-ethoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904634
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
(2R)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-phenylpropanamide
CID 106236520
2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-phenylpropanamide
CID 106236678

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide?
The IUPAC name of (2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide (CID 159345911) is (2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide.
What is the SMILES notation for (2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide?
The canonical SMILES for (2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide is CCCC(=O)COCCOCCNC(=O)[C@H](CO)CC(=O)C(N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide?
The InChIKey is XERFMEQXJPZZKI-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H34N2O7/c1-2-3-19(27)15-31-11-10-30-9-8-24-22(29)17(14-25)13-21(28)20(23)12-16-4-6-18(26)7-5-16/h4-7,17,20,25-26H,2-3,8-15,23H2,1H3,(H,24,29)/t17-,20?/m0/s1.
What are the key properties of (2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide?
(2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide has a molecular weight of 438.52 g/mol, XLogP of 0.35, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxo-N-[2-[2-(2-oxopentoxy)ethoxy]ethyl]hexanamide is sourced from PubChem (CID 159345911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).