5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

C33H44N2O6 — CID 6674054

IUPAC5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
SMILESCC1(C)CC2CC(C)(CN2C[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3cccc(NC(=O)CCCC(=O)O)c3)O2)C1
InChIInChI=1S/C33H44N2O6/c1-32(2)16-26-17-33(3,20-32)21-35(26)18-27-15-28(23-12-10-22(19-36)11-13-23)41-31(40-27)24-6-4-7-25(14-24)34-29(37)8-5-9-30(38)39/h4,6-7,10-14,26-28,31,36H,5,8-9,15-21H2,1-3H3,(H,34,37)(H,38,39)/t26?,27-,28+,31+,33?/m1/s1
InChIKeyPWUHZPKGZXHIRV-ZCKZSWGVSA-N
MW564.72 g/mol
LogP5.82
Rot. Bonds10

About 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 6674054) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
PubChem CID6674054
Molecular FormulaC33H44N2O6
Molecular Weight564.72 g/mol
Exact Mass564.32
IUPAC Name5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
SMILESCC1(C)CC2CC(C)(CN2C[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3cccc(NC(=O)CCCC(=O)O)c3)O2)C1
InChIInChI=1S/C33H44N2O6/c1-32(2)16-26-17-33(3,20-32)21-35(26)18-27-15-28(23-12-10-22(19-36)11-13-23)41-31(40-27)24-6-4-7-25(14-24)34-29(37)8-5-9-30(38)39/h4,6-7,10-14,26-28,31,36H,5,8-9,15-21H2,1-3H3,(H,34,37)(H,38,39)/t26?,27-,28+,31+,33?/m1/s1
InChIKeyPWUHZPKGZXHIRV-ZCKZSWGVSA-N
XLogP5.82
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
CID 6677657
N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6674061
1-ethyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6695778
5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6674090
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 3474410
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide
CID 4020535
4-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6695862
[4-[(2S,4R,6S)-2-(3-aminophenyl)-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6695762
5-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6675998
5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6672398
(2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6695772
5-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6678446

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 6674054) is 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is CC1(C)CC2CC(C)(CN2C[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3cccc(NC(=O)CCCC(=O)O)c3)O2)C1.
What is the InChIKey of 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
The InChIKey is PWUHZPKGZXHIRV-ZCKZSWGVSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-32(2)16-26-17-33(3,20-32)21-35(26)18-27-15-28(23-12-10-22(19-36)11-13-23)41-31(40-27)24-6-4-7-25(14-24)34-29(37)8-5-9-30(38)39/h4,6-7,10-14,26-28,31,36H,5,8-9,15-21H2,1-3H3,(H,34,37)(H,38,39)/t26?,27-,28+,31+,33?/m1/s1.
What are the key properties of 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?
5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 564.72 g/mol, XLogP of 5.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 6674054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).