(2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide

C18H25N3O4 — CID 57288599

IUPAC(2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide
SMILESCNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@@](C)(CN)CO
InChIInChI=1S/C18H25N3O4/c1-17(11-19,12-22)18(16(25)20-2,10-13-6-4-3-5-7-13)21-14(23)8-9-15(21)24/h3-9,22-24H,10-12,19H2,1-2H3,(H,20,25)/t17-,18-/m0/s1
InChIKeyAORYTAAYOKEHIT-ROUUACIJSA-N
MW347.42 g/mol
LogP0.54
Rot. Bonds7

About (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide

(2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide (PubChem CID 57288599) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide
PubChem CID57288599
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide
SMILESCNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@@](C)(CN)CO
InChIInChI=1S/C18H25N3O4/c1-17(11-19,12-22)18(16(25)20-2,10-13-6-4-3-5-7-13)21-14(23)8-9-15(21)24/h3-9,22-24H,10-12,19H2,1-2H3,(H,20,25)/t17-,18-/m0/s1
InChIKeyAORYTAAYOKEHIT-ROUUACIJSA-N
XLogP0.54
TPSA120.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide?
The IUPAC name of (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide (CID 57288599) is (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide.
What is the SMILES notation for (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide?
The canonical SMILES for (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide is CNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@@](C)(CN)CO.
What is the InChIKey of (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide?
The InChIKey is AORYTAAYOKEHIT-ROUUACIJSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-17(11-19,12-22)18(16(25)20-2,10-13-6-4-3-5-7-13)21-14(23)8-9-15(21)24/h3-9,22-24H,10-12,19H2,1-2H3,(H,20,25)/t17-,18-/m0/s1.
What are the key properties of (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide?
(2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide has a molecular weight of 347.42 g/mol, XLogP of 0.54, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(aminomethyl)-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-N,3-dimethylbutanamide is sourced from PubChem (CID 57288599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).