(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione

C28H32N2O4 — CID 147037981

IUPAC(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione
SMILESC[C@@H](N)[C@H](CC(=O)c1ccc(/C=C/C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)CO
InChIInChI=1S/C28H32N2O4/c1-21(29)26(28(33)20-31)18-27(32)25-12-10-23(11-13-25)5-3-2-4-22-6-8-24(9-7-22)19-30-14-16-34-17-15-30/h3,5-13,21,26,31H,14-20,29H2,1H3/b5-3+/t21-,26+/m1/s1
InChIKeyAYWYLBJNBOJPBK-ZNZIQFCQSA-N
MW460.57 g/mol
LogP2.68
Rot. Bonds9

About (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione

(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione (PubChem CID 147037981) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione
PubChem CID147037981
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione
SMILESC[C@@H](N)[C@H](CC(=O)c1ccc(/C=C/C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)CO
InChIInChI=1S/C28H32N2O4/c1-21(29)26(28(33)20-31)18-27(32)25-12-10-23(11-13-25)5-3-2-4-22-6-8-24(9-7-22)19-30-14-16-34-17-15-30/h3,5-13,21,26,31H,14-20,29H2,1H3/b5-3+/t21-,26+/m1/s1
InChIKeyAYWYLBJNBOJPBK-ZNZIQFCQSA-N
XLogP2.68
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 59417436
methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate
CID 59416999
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59416924
methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59416986
N-[(2S)-1-(hydroxyamino)-3-methoxy-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 90957013
N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59417218
methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59417153
tert-butyl N-[(2S)-3-(hydroxyamino)-2-[[4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]-3-oxopropyl]carbamate
CID 59417134
N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417115
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 58342566
N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]benzamide
CID 158328594
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
CID 89048229

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione?
The IUPAC name of (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione (CID 147037981) is (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione.
What is the SMILES notation for (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione?
The canonical SMILES for (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione is C[C@@H](N)[C@H](CC(=O)c1ccc(/C=C/C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)CO.
What is the InChIKey of (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione?
The InChIKey is AYWYLBJNBOJPBK-ZNZIQFCQSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-21(29)26(28(33)20-31)18-27(32)25-12-10-23(11-13-25)5-3-2-4-22-6-8-24(9-7-22)19-30-14-16-34-17-15-30/h3,5-13,21,26,31H,14-20,29H2,1H3/b5-3+/t21-,26+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione?
(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione has a molecular weight of 460.57 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione is sourced from PubChem (CID 147037981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).