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

C39H48N2O6 — CID 6695862

IUPAC4-[[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
SMILESCC1(C)CC2CC(C)(CN2C[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3cccc(-c4cccc(CNC(=O)CCC(=O)O)c4)c3)O2)C1
InChIInChI=1S/C39H48N2O6/c1-38(2)19-32-20-39(3,24-38)25-41(32)22-33-18-34(28-12-10-26(23-42)11-13-28)47-37(46-33)31-9-5-8-30(17-31)29-7-4-6-27(16-29)21-40-35(43)14-15-36(44)45/h4-13,16-17,32-34,37,42H,14-15,18-25H2,1-3H3,(H,40,43)(H,44,45)/t32?,33-,34+,37+,39?/m0/s1
InChIKeyZDWFJPIPNYHECY-LKSPUTPTSA-N
MW640.82 g/mol
LogP6.77
Rot. Bonds11

About 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

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 (PubChem CID 6695862) has the molecular formula C39H48N2O6 and a molecular weight of 640.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID6695862
Molecular FormulaC39H48N2O6
Molecular Weight640.82 g/mol
Exact Mass640.35
IUPAC Name4-[[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
SMILESCC1(C)CC2CC(C)(CN2C[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3cccc(-c4cccc(CNC(=O)CCC(=O)O)c4)c3)O2)C1
InChIInChI=1S/C39H48N2O6/c1-38(2)19-32-20-39(3,24-38)25-41(32)22-33-18-34(28-12-10-26(23-42)11-13-28)47-37(46-33)31-9-5-8-30(17-31)29-7-4-6-27(16-29)21-40-35(43)14-15-36(44)45/h4-13,16-17,32-34,37,42H,14-15,18-25H2,1-3H3,(H,40,43)(H,44,45)/t32?,33-,34+,37+,39?/m0/s1
InChIKeyZDWFJPIPNYHECY-LKSPUTPTSA-N
XLogP6.77
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
6-acetamido-N-[[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]methyl]hexanamide
CID 6695865
1-ethyl-3-[[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]methyl]urea
CID 6695866
N'-hydroxy-N-[[3-[4-[(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]methyl]heptanediamide
CID 6677697
N-[[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]methyl]acetamide
CID 6701311
prop-2-enyl N-[[3-[3-[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]methyl]carbamate
CID 4990761
prop-2-enyl N-[[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]methyl]carbamate
CID 6695851
methyl (2S)-2-[[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]methylcarbamoylamino]-3-phenylpropanoate
CID 6695868
N-[[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]methyl]benzenesulfonamide
CID 6695855
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
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
[(2S)-1-[[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]-1-oxopropan-2-yl] acetate
CID 6701304

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC2CC(C)(CN2C[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3cccc(-c4cccc(CNC(=O)CCC(=O)O)c4)c3)O2)C1.
What is the InChIKey of 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?
The InChIKey is ZDWFJPIPNYHECY-LKSPUTPTSA-N. The full InChI is InChI=1S/C39H48N2O6/c1-38(2)19-32-20-39(3,24-38)25-41(32)22-33-18-34(28-12-10-26(23-42)11-13-28)47-37(46-33)31-9-5-8-30(17-31)29-7-4-6-27(16-29)21-40-35(43)14-15-36(44)45/h4-13,16-17,32-34,37,42H,14-15,18-25H2,1-3H3,(H,40,43)(H,44,45)/t32?,33-,34+,37+,39?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 640.82 g/mol, XLogP of 6.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6695862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).