[4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol

C31H32N2O3S — CID 6680883

IUPAC[4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESNCc1ccc(C2O[C@H](CSc3ccccc3N)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C31H32N2O3S/c32-18-21-10-16-25(17-11-21)31-35-27(20-37-28-9-5-4-8-26(28)33)29(23-6-2-1-3-7-23)30(36-31)24-14-12-22(19-34)13-15-24/h1-17,27,29-31,34H,18-20,32-33H2/t27-,29-,30+,31?/m1/s1
InChIKeyGMKADJSQSPJWIG-FWPWONPKSA-N
MW512.68 g/mol
LogP5.95
Rot. Bonds8

About [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol

[4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6680883) has the molecular formula C31H32N2O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID6680883
Molecular FormulaC31H32N2O3S
Molecular Weight512.68 g/mol
Exact Mass512.21
IUPAC Name[4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESNCc1ccc(C2O[C@H](CSc3ccccc3N)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C31H32N2O3S/c32-18-21-10-16-25(17-11-21)31-35-27(20-37-28-9-5-4-8-26(28)33)29(23-6-2-1-3-7-23)30(36-31)24-14-12-22(19-34)13-15-24/h1-17,27,29-31,34H,18-20,32-33H2/t27-,29-,30+,31?/m1/s1
InChIKeyGMKADJSQSPJWIG-FWPWONPKSA-N
XLogP5.95
TPSA90.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 4205332
1-[3-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6681203
1-[[4-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
CID 6680879
[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6684188
[4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6680784
N-[3-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3253922
[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6684211
N-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
CID 4142642
1-[[(4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 6681048
[4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 4217007
[4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6689587
[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6683728

Frequently Asked Questions

What is the IUPAC name of [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol (CID 6680883) is [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol is NCc1ccc(C2O[C@H](CSc3ccccc3N)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is GMKADJSQSPJWIG-FWPWONPKSA-N. The full InChI is InChI=1S/C31H32N2O3S/c32-18-21-10-16-25(17-11-21)31-35-27(20-37-28-9-5-4-8-26(28)33)29(23-6-2-1-3-7-23)30(36-31)24-14-12-22(19-34)13-15-24/h1-17,27,29-31,34H,18-20,32-33H2/t27-,29-,30+,31?/m1/s1.
What are the key properties of [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol?
[4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 512.68 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-aminophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6680883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).