1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C45H53N3O6 — CID 6702970

IUPAC1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESCN(C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)cc2)O1)C[C@@H](O)c1cccc(O)c1
InChIInChI=1S/C45H53N3O6/c1-48(27-41(51)38-6-3-7-39(50)20-38)26-40-21-42(35-10-8-29(28-49)9-11-35)54-43(53-40)36-14-12-34(13-15-36)37-5-2-4-30(19-37)25-46-44(52)47-45-22-31-16-32(23-45)18-33(17-31)24-45/h2-15,19-20,31-33,40-43,49-51H,16-18,21-28H2,1H3,(H2,46,47,52)/t31?,32?,33?,40-,41-,42+,43+,45?/m1/s1
InChIKeyGIHALAUIISSCMS-UPRWENGOSA-N
MW731.93 g/mol
LogP7.53
Rot. Bonds12

About 1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6702970) has the molecular formula C45H53N3O6 and a molecular weight of 731.93 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
PubChem CID6702970
Molecular FormulaC45H53N3O6
Molecular Weight731.93 g/mol
Exact Mass731.39
IUPAC Name1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESCN(C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)cc2)O1)C[C@@H](O)c1cccc(O)c1
InChIInChI=1S/C45H53N3O6/c1-48(27-41(51)38-6-3-7-39(50)20-38)26-40-21-42(35-10-8-29(28-49)9-11-35)54-43(53-40)36-14-12-34(13-15-36)37-5-2-4-30(19-37)25-46-44(52)47-45-22-31-16-32(23-45)18-33(17-31)24-45/h2-15,19-20,31-33,40-43,49-51H,16-18,21-28H2,1H3,(H2,46,47,52)/t31?,32?,33?,40-,41-,42+,43+,45?/m1/s1
InChIKeyGIHALAUIISSCMS-UPRWENGOSA-N
XLogP7.53
TPSA123.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.93
LogP ≤ 57.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea with MolForge

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Related Compounds

ethyl 2-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6702967
7-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 6675176
8-[[3-[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
CID 3535434
prop-2-enyl N-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6702951
6-acetamido-N-[[3-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6697470
1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6697498
6-[[3-[3-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6675197
1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6691907
N'-hydroxy-N-[[3-[3-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
CID 6675204
1-(1-adamantyl)-3-[[3-[3-[(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 6696530
methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6702946
ethyl 2-[[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 6697450

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6702970) is 1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CN(C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)cc2)O1)C[C@@H](O)c1cccc(O)c1.
What is the InChIKey of 1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The InChIKey is GIHALAUIISSCMS-UPRWENGOSA-N. The full InChI is InChI=1S/C45H53N3O6/c1-48(27-41(51)38-6-3-7-39(50)20-38)26-40-21-42(35-10-8-29(28-49)9-11-35)54-43(53-40)36-14-12-34(13-15-36)37-5-2-4-30(19-37)25-46-44(52)47-45-22-31-16-32(23-45)18-33(17-31)24-45/h2-15,19-20,31-33,40-43,49-51H,16-18,21-28H2,1H3,(H2,46,47,52)/t31?,32?,33?,40-,41-,42+,43+,45?/m1/s1.
What are the key properties of 1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 731.93 g/mol, XLogP of 7.53, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6702970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).