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

C22H30N4O4 — CID 71693665

IUPACN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3,3-dimethylbutanamide
SMILESCn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)CC(C)(C)C)cc2)[C@H]1CO
InChIInChI=1S/C22H30N4O4/c1-22(2,3)11-19(28)24-16-7-5-15(6-8-16)21-17(13-27)26(20(29)14-30-21)12-18-23-9-10-25(18)4/h5-10,17,21,27H,11-14H2,1-4H3,(H,24,28)/t17-,21-/m1/s1
InChIKeyCZPXWWKZISUSTH-DYESRHJHSA-N
MW414.51 g/mol
LogP2.26
Rot. Bonds6

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

N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3,3-dimethylbutanamide (PubChem CID 71693665) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3,3-dimethylbutanamide
PubChem CID71693665
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3,3-dimethylbutanamide
SMILESCn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)CC(C)(C)C)cc2)[C@H]1CO
InChIInChI=1S/C22H30N4O4/c1-22(2,3)11-19(28)24-16-7-5-15(6-8-16)21-17(13-27)26(20(29)14-30-21)12-18-23-9-10-25(18)4/h5-10,17,21,27H,11-14H2,1-4H3,(H,24,28)/t17-,21-/m1/s1
InChIKeyCZPXWWKZISUSTH-DYESRHJHSA-N
XLogP2.26
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.26
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]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3,3-dimethylbutanamide (CID 71693665) is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3,3-dimethylbutanamide is Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)CC(C)(C)C)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]-3,3-dimethylbutanamide?
The InChIKey is CZPXWWKZISUSTH-DYESRHJHSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-22(2,3)11-19(28)24-16-7-5-15(6-8-16)21-17(13-27)26(20(29)14-30-21)12-18-23-9-10-25(18)4/h5-10,17,21,27H,11-14H2,1-4H3,(H,24,28)/t17-,21-/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]-3,3-dimethylbutanamide?
N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 414.51 g/mol, XLogP of 2.26, 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]-3,3-dimethylbutanamide is sourced from PubChem (CID 71693665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).