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

C46H46N2O4 — CID 6685960

IUPACN-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
SMILESC[C@H]1[C@@H](CN(C)[C@H](C)c2ccc3ccccc3c2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)c3ccccc3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C46H46N2O4/c1-31-43(29-48(3)32(2)39-26-21-34-11-7-8-14-40(34)27-39)51-46(52-44(31)36-19-17-33(30-49)18-20-36)38-24-22-35(23-25-38)42-16-10-9-15-41(42)28-47-45(50)37-12-5-4-6-13-37/h4-27,31-32,43-44,46,49H,28-30H2,1-3H3,(H,47,50)/t31-,32+,43+,44+,46+/m0/s1
InChIKeyLAZHUKRUCXZNRF-SZAKRCRDSA-N
MW690.88 g/mol
LogP9.41
Rot. Bonds11

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

N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6685960) has the molecular formula C46H46N2O4 and a molecular weight of 690.88 g/mol. Its IUPAC name is N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
PubChem CID6685960
Molecular FormulaC46H46N2O4
Molecular Weight690.88 g/mol
Exact Mass690.35
IUPAC NameN-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
SMILESC[C@H]1[C@@H](CN(C)[C@H](C)c2ccc3ccccc3c2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)c3ccccc3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C46H46N2O4/c1-31-43(29-48(3)32(2)39-26-21-34-11-7-8-14-40(34)27-39)51-46(52-44(31)36-19-17-33(30-49)18-20-36)38-24-22-35(23-25-38)42-16-10-9-15-41(42)28-47-45(50)37-12-5-4-6-13-37/h4-27,31-32,43-44,46,49H,28-30H2,1-3H3,(H,47,50)/t31-,32+,43+,44+,46+/m0/s1
InChIKeyLAZHUKRUCXZNRF-SZAKRCRDSA-N
XLogP9.41
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.88
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6685968
N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 3590217
1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 3509846
N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6702755
N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6689644
1-benzyl-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6691678
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
N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6689642
N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 6683846
1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6689650
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6691665
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 4612201

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
The IUPAC name of N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6685960) is N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is C[C@H]1[C@@H](CN(C)[C@H](C)c2ccc3ccccc3c2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)c3ccccc3)cc2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
The InChIKey is LAZHUKRUCXZNRF-SZAKRCRDSA-N. The full InChI is InChI=1S/C46H46N2O4/c1-31-43(29-48(3)32(2)39-26-21-34-11-7-8-14-40(34)27-39)51-46(52-44(31)36-19-17-33(30-49)18-20-36)38-24-22-35(23-25-38)42-16-10-9-15-41(42)28-47-45(50)37-12-5-4-6-13-37/h4-27,31-32,43-44,46,49H,28-30H2,1-3H3,(H,47,50)/t31-,32+,43+,44+,46+/m0/s1.
What are the key properties of N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 690.88 g/mol, XLogP of 9.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6685960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).