N-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide

C40H40N2O4 — CID 6686005

IUPACN-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)c3ccccc3)c2)O[C@@H]1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H40N2O4/c1-29-37(27-42(25-30-12-5-2-6-13-30)26-31-14-7-3-8-15-31)45-40(46-38(29)33-22-20-32(28-43)21-23-33)35-18-11-19-36(24-35)41-39(44)34-16-9-4-10-17-34/h2-24,29,37-38,40,43H,25-28H2,1H3,(H,41,44)/t29-,37+,38?,40+/m0/s1
InChIKeyIERJYFJDEKTYRU-LHBVSJGYSA-N
MW612.77 g/mol
LogP7.93
Rot. Bonds11

About N-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide

N-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6686005) has the molecular formula C40H40N2O4 and a molecular weight of 612.77 g/mol. Its IUPAC name is N-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
PubChem CID6686005
Molecular FormulaC40H40N2O4
Molecular Weight612.77 g/mol
Exact Mass612.30
IUPAC NameN-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)c3ccccc3)c2)O[C@@H]1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H40N2O4/c1-29-37(27-42(25-30-12-5-2-6-13-30)26-31-14-7-3-8-15-31)45-40(46-38(29)33-22-20-32(28-43)21-23-33)35-18-11-19-36(24-35)41-39(44)34-16-9-4-10-17-34/h2-24,29,37-38,40,43H,25-28H2,1H3,(H,41,44)/t29-,37+,38?,40+/m0/s1
InChIKeyIERJYFJDEKTYRU-LHBVSJGYSA-N
XLogP7.93
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 5110256
N-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 6692786
N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 6685086
1-(1-adamantyl)-3-[3-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6691769
N-[3-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 6681641
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 4133604
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 4166984
1-benzyl-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6691793
N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6686074
1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
CID 4093106
N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 4076977
N-[[3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6683409

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
The IUPAC name of N-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (CID 6686005) is N-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.
What is the SMILES notation for N-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
The canonical SMILES for N-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)c3ccccc3)c2)O[C@@H]1CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
The InChIKey is IERJYFJDEKTYRU-LHBVSJGYSA-N. The full InChI is InChI=1S/C40H40N2O4/c1-29-37(27-42(25-30-12-5-2-6-13-30)26-31-14-7-3-8-15-31)45-40(46-38(29)33-22-20-32(28-43)21-23-33)35-18-11-19-36(24-35)41-39(44)34-16-9-4-10-17-34/h2-24,29,37-38,40,43H,25-28H2,1H3,(H,41,44)/t29-,37+,38?,40+/m0/s1.
What are the key properties of N-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
N-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 612.77 g/mol, XLogP of 7.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6686005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).