1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C45H53N3O4 — CID 6683450

IUPAC1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESC[C@H]1[C@@H](CN(C)Cc2ccccc2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C45H53N3O4/c1-30-41(28-48(2)27-31-8-4-3-5-9-31)51-43(52-42(30)37-14-12-32(29-49)13-15-37)38-18-16-36(17-19-38)40-11-7-6-10-39(40)26-46-44(50)47-45-23-33-20-34(24-45)22-35(21-33)25-45/h3-19,30,33-35,41-43,49H,20-29H2,1-2H3,(H2,46,47,50)/t30-,33?,34?,35?,41+,42+,43+,45?/m0/s1
InChIKeyYAYNDFOXXPPBEX-DSDALXMKSA-N
MW699.94 g/mol
LogP8.54
Rot. Bonds11

About 1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6683450) has the molecular formula C45H53N3O4 and a molecular weight of 699.94 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
PubChem CID6683450
Molecular FormulaC45H53N3O4
Molecular Weight699.94 g/mol
Exact Mass699.40
IUPAC Name1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESC[C@H]1[C@@H](CN(C)Cc2ccccc2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C45H53N3O4/c1-30-41(28-48(2)27-31-8-4-3-5-9-31)51-43(52-42(30)37-14-12-32(29-49)13-15-37)38-18-16-36(17-19-38)40-11-7-6-10-39(40)26-46-44(50)47-45-23-33-20-34(24-45)22-35(21-33)25-45/h3-19,30,33-35,41-43,49H,20-29H2,1-2H3,(H2,46,47,50)/t30-,33?,34?,35?,41+,42+,43+,45?/m0/s1
InChIKeyYAYNDFOXXPPBEX-DSDALXMKSA-N
XLogP8.54
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.94
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea with MolForge

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Related Compounds

1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6704378
1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6691792
1-(1-adamantyl)-3-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6691815
1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4055634
N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
CID 6683435
1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4102660
1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6690114
[4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6689173
1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 5182425
1-(1-adamantyl)-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6687930
1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6686322
N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6686082

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6683450) is 1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is C[C@H]1[C@@H](CN(C)Cc2ccccc2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The InChIKey is YAYNDFOXXPPBEX-DSDALXMKSA-N. The full InChI is InChI=1S/C45H53N3O4/c1-30-41(28-48(2)27-31-8-4-3-5-9-31)51-43(52-42(30)37-14-12-32(29-49)13-15-37)38-18-16-36(17-19-38)40-11-7-6-10-39(40)26-46-44(50)47-45-23-33-20-34(24-45)22-35(21-33)25-45/h3-19,30,33-35,41-43,49H,20-29H2,1-2H3,(H2,46,47,50)/t30-,33?,34?,35?,41+,42+,43+,45?/m0/s1.
What are the key properties of 1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 699.94 g/mol, XLogP of 8.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6683450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).