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

C25H28N4O4 — CID 71693672

IUPACN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylpropanamide
SMILESCn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)CCc3ccccc3)cc2)[C@H]1CO
InChIInChI=1S/C25H28N4O4/c1-28-14-13-26-22(28)15-29-21(16-30)25(33-17-24(29)32)19-8-10-20(11-9-19)27-23(31)12-7-18-5-3-2-4-6-18/h2-6,8-11,13-14,21,25,30H,7,12,15-17H2,1H3,(H,27,31)/t21-,25-/m1/s1
InChIKeyGJSICFJHDULZOZ-PXDATVDWSA-N
MW448.52 g/mol
LogP2.45
Rot. Bonds8

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

N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylpropanamide (PubChem CID 71693672) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylpropanamide
PubChem CID71693672
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylpropanamide
SMILESCn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)CCc3ccccc3)cc2)[C@H]1CO
InChIInChI=1S/C25H28N4O4/c1-28-14-13-26-22(28)15-29-21(16-30)25(33-17-24(29)32)19-8-10-20(11-9-19)27-23(31)12-7-18-5-3-2-4-6-18/h2-6,8-11,13-14,21,25,30H,7,12,15-17H2,1H3,(H,27,31)/t21-,25-/m1/s1
InChIKeyGJSICFJHDULZOZ-PXDATVDWSA-N
XLogP2.45
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.45
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]-3-phenylpropanamide?
The IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylpropanamide (CID 71693672) is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylpropanamide is Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)CCc3ccccc3)cc2)[C@H]1CO.
What is the InChIKey of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylpropanamide?
The InChIKey is GJSICFJHDULZOZ-PXDATVDWSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-28-14-13-26-22(28)15-29-21(16-30)25(33-17-24(29)32)19-8-10-20(11-9-19)27-23(31)12-7-18-5-3-2-4-6-18/h2-6,8-11,13-14,21,25,30H,7,12,15-17H2,1H3,(H,27,31)/t21-,25-/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]-3-phenylpropanamide?
N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylpropanamide has a molecular weight of 448.52 g/mol, XLogP of 2.45, 8 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]-3-phenylpropanamide is sourced from PubChem (CID 71693672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).