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

C35H44N4O4S — CID 6688573

IUPAC1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
SMILESC[C@@H]1[C@H](CSc2nccn2C)O[C@H](c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C35H44N4O4S/c1-22-30(21-44-34-36-11-12-39(34)2)42-32(43-31(22)28-7-5-24(20-40)6-8-28)29-9-3-23(4-10-29)19-37-33(41)38-35-16-25-13-26(17-35)15-27(14-25)18-35/h3-12,22,25-27,30-32,40H,13-21H2,1-2H3,(H2,37,38,41)/t22-,25?,26?,27?,30+,31+,32+,35?/m1/s1
InChIKeyLEFHEBOWDAFSGB-ASDFVHIMSA-N
MW616.83 g/mol
LogP6.26
Rot. Bonds9

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

1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 6688573) has the molecular formula C35H44N4O4S and a molecular weight of 616.83 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
PubChem CID6688573
Molecular FormulaC35H44N4O4S
Molecular Weight616.83 g/mol
Exact Mass616.31
IUPAC Name1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
SMILESC[C@@H]1[C@H](CSc2nccn2C)O[C@H](c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C35H44N4O4S/c1-22-30(21-44-34-36-11-12-39(34)2)42-32(43-31(22)28-7-5-24(20-40)6-8-28)29-9-3-23(4-10-29)19-37-33(41)38-35-16-25-13-26(17-35)15-27(14-25)18-35/h3-12,22,25-27,30-32,40H,13-21H2,1-2H3,(H2,37,38,41)/t22-,25?,26?,27?,30+,31+,32+,35?/m1/s1
InChIKeyLEFHEBOWDAFSGB-ASDFVHIMSA-N
XLogP6.26
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.83
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(1-adamantyl)-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6682876
1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 5065489
1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6685817
4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684783
1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6705364
1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 5182426
1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 5100937
1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6688592
1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6681797
1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3346183
1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 3467608
2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6705361

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 6688573) is 1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is C[C@@H]1[C@H](CSc2nccn2C)O[C@H](c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@@H]1c1ccc(CO)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?
The InChIKey is LEFHEBOWDAFSGB-ASDFVHIMSA-N. The full InChI is InChI=1S/C35H44N4O4S/c1-22-30(21-44-34-36-11-12-39(34)2)42-32(43-31(22)28-7-5-24(20-40)6-8-28)29-9-3-23(4-10-29)19-37-33(41)38-35-16-25-13-26(17-35)15-27(14-25)18-35/h3-12,22,25-27,30-32,40H,13-21H2,1-2H3,(H2,37,38,41)/t22-,25?,26?,27?,30+,31+,32+,35?/m1/s1.
What are the key properties of 1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?
1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 616.83 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 6688573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).