2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide

C31H34N4O3 — CID 69219323

IUPAC2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
SMILESC[C@H](Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC[C@@H](O)c1ccc(N)nc1
InChIInChI=1S/C31H34N4O3/c1-21(33-20-29(37)27-10-13-30(32)34-19-27)14-22-4-2-5-23(15-22)17-31(38)35-18-24-6-3-7-26(16-24)25-8-11-28(36)12-9-25/h2-13,15-16,19,21,29,33,36-37H,14,17-18,20H2,1H3,(H2,32,34)(H,35,38)/t21-,29-/m1/s1
InChIKeyRXEPLXSDJNWOJZ-ONOMSOESSA-N
MW510.64 g/mol
LogP4.15
Rot. Bonds11

About 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide

2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide (PubChem CID 69219323) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
PubChem CID69219323
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Name2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
SMILESC[C@H](Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC[C@@H](O)c1ccc(N)nc1
InChIInChI=1S/C31H34N4O3/c1-21(33-20-29(37)27-10-13-30(32)34-19-27)14-22-4-2-5-23(15-22)17-31(38)35-18-24-6-3-7-26(16-24)25-8-11-28(36)12-9-25/h2-13,15-16,19,21,29,33,36-37H,14,17-18,20H2,1H3,(H2,32,34)(H,35,38)/t21-,29-/m1/s1
InChIKeyRXEPLXSDJNWOJZ-ONOMSOESSA-N
XLogP4.15
TPSA120.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-benzylacetamide
CID 69219282
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-hydroxyphenyl)ethyl]acetamide
CID 69219037
N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide
CID 11215879
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide
CID 69221187
2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(benzylsulfamoyl)phenyl]methyl]acetamide
CID 21035390
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]acetamide
CID 69114819
2-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 142973149
4-[[[2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 11763562
4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide
CID 11467966
4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]benzamide
CID 11320100
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-(2-hydroxy-5-methylphenyl)acetamide
CID 69219114
4-[[[2-[3-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 22051230

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide (CID 69219323) is 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide is C[C@H](Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC[C@@H](O)c1ccc(N)nc1.
What is the InChIKey of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide?
The InChIKey is RXEPLXSDJNWOJZ-ONOMSOESSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-21(33-20-29(37)27-10-13-30(32)34-19-27)14-22-4-2-5-23(15-22)17-31(38)35-18-24-6-3-7-26(16-24)25-8-11-28(36)12-9-25/h2-13,15-16,19,21,29,33,36-37H,14,17-18,20H2,1H3,(H2,32,34)(H,35,38)/t21-,29-/m1/s1.
What are the key properties of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide?
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide has a molecular weight of 510.64 g/mol, XLogP of 4.15, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide is sourced from PubChem (CID 69219323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).