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

C36H40N2O5 — CID 6702051

IUPACN-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)c3ccccc3)cc2)O1
InChIInChI=1S/C36H40N2O5/c1-25(34(40)29-9-5-3-6-10-29)38(2)23-32-21-33(28-17-15-27(24-39)16-18-28)43-36(42-32)31-19-13-26(14-20-31)22-37-35(41)30-11-7-4-8-12-30/h3-20,25,32-34,36,39-40H,21-24H2,1-2H3,(H,37,41)/t25-,32+,33-,34-,36-/m0/s1
InChIKeyJOTTWVDRERKDJW-MHIZBCDUSA-N
MW580.73 g/mol
LogP5.71
Rot. Bonds11

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

N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide (PubChem CID 6702051) has the molecular formula C36H40N2O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
PubChem CID6702051
Molecular FormulaC36H40N2O5
Molecular Weight580.73 g/mol
Exact Mass580.29
IUPAC NameN-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)c3ccccc3)cc2)O1
InChIInChI=1S/C36H40N2O5/c1-25(34(40)29-9-5-3-6-10-29)38(2)23-32-21-33(28-17-15-27(24-39)16-18-28)43-36(42-32)31-19-13-26(14-20-31)22-37-35(41)30-11-7-4-8-12-30/h3-20,25,32-34,36,39-40H,21-24H2,1-2H3,(H,37,41)/t25-,32+,33-,34-,36-/m0/s1
InChIKeyJOTTWVDRERKDJW-MHIZBCDUSA-N
XLogP5.71
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide with MolForge

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Related Compounds

N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6696469
4-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 6696456
2,2,2-trichloro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6696446
1-benzyl-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6707926
1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6696487
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 3360828
N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6702081
2,3,4,5,6-pentafluoro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6706862
2,3,4,5,6-pentafluoro-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6702076
2,3,4,5,6-pentafluoro-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6696582
2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 6706879
N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
CID 6674584

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
The IUPAC name of N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide (CID 6702051) is N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide is C[C@@H]([C@H](O)c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)c3ccccc3)cc2)O1.
What is the InChIKey of N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
The InChIKey is JOTTWVDRERKDJW-MHIZBCDUSA-N. The full InChI is InChI=1S/C36H40N2O5/c1-25(34(40)29-9-5-3-6-10-29)38(2)23-32-21-33(28-17-15-27(24-39)16-18-28)43-36(42-32)31-19-13-26(14-20-31)22-37-35(41)30-11-7-4-8-12-30/h3-20,25,32-34,36,39-40H,21-24H2,1-2H3,(H,37,41)/t25-,32+,33-,34-,36-/m0/s1.
What are the key properties of N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide has a molecular weight of 580.73 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 6702051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).