N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide

C20H26N4O4 — CID 71693673

IUPACN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3nccn3C)[C@@H]2CO)cc1
InChIInChI=1S/C20H26N4O4/c1-13(2)20(27)22-15-6-4-14(5-7-15)19-16(11-25)24(18(26)12-28-19)10-17-21-8-9-23(17)3/h4-9,13,16,19,25H,10-12H2,1-3H3,(H,22,27)/t16-,19-/m1/s1
InChIKeyJOJVMLPLVNNOFQ-VQIMIIECSA-N
MW386.45 g/mol
LogP1.48
Rot. Bonds6

About N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide

N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide (PubChem CID 71693673) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide
PubChem CID71693673
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3nccn3C)[C@@H]2CO)cc1
InChIInChI=1S/C20H26N4O4/c1-13(2)20(27)22-15-6-4-14(5-7-15)19-16(11-25)24(18(26)12-28-19)10-17-21-8-9-23(17)3/h4-9,13,16,19,25H,10-12H2,1-3H3,(H,22,27)/t16-,19-/m1/s1
InChIKeyJOJVMLPLVNNOFQ-VQIMIIECSA-N
XLogP1.48
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide (CID 71693673) is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3nccn3C)[C@@H]2CO)cc1.
What is the InChIKey of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide?
The InChIKey is JOJVMLPLVNNOFQ-VQIMIIECSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-13(2)20(27)22-15-6-4-14(5-7-15)19-16(11-25)24(18(26)12-28-19)10-17-21-8-9-23(17)3/h4-9,13,16,19,25H,10-12H2,1-3H3,(H,22,27)/t16-,19-/m1/s1.
What are the key properties of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide?
N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide has a molecular weight of 386.45 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 71693673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).