(2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one

C42H36N2O2S — CID 172789923

IUPAC(2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one
SMILESN[C@H](C(=O)c1ccc(Sc2ccc(C(=O)[C@@H](N)C(c3ccccc3)c3ccccc3)cc2)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H36N2O2S/c43-39(37(29-13-5-1-6-14-29)30-15-7-2-8-16-30)41(45)33-21-25-35(26-22-33)47-36-27-23-34(24-28-36)42(46)40(44)38(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-28,37-40H,43-44H2/t39-,40-/m0/s1
InChIKeyPKNUXKPGWXMRCC-ZAQUEYBZSA-N
MW632.83 g/mol
LogP8.52
Rot. Bonds12

About (2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one

(2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one (PubChem CID 172789923) has the molecular formula C42H36N2O2S and a molecular weight of 632.83 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one
PubChem CID172789923
Molecular FormulaC42H36N2O2S
Molecular Weight632.83 g/mol
Exact Mass632.25
IUPAC Name(2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one
SMILESN[C@H](C(=O)c1ccc(Sc2ccc(C(=O)[C@@H](N)C(c3ccccc3)c3ccccc3)cc2)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H36N2O2S/c43-39(37(29-13-5-1-6-14-29)30-15-7-2-8-16-30)41(45)33-21-25-35(26-22-33)47-36-27-23-34(24-28-36)42(46)40(44)38(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-28,37-40H,43-44H2/t39-,40-/m0/s1
InChIKeyPKNUXKPGWXMRCC-ZAQUEYBZSA-N
XLogP8.52
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,8-Bis[[2-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione
CID 21639341
1,8-Bis[[4-(3-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione
CID 56988925
1,8-Bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione
CID 57190631
1,8-Bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione
CID 57239076
1,8-Bis[[4-(2-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione
CID 70369540
1,8-Bis[[4-(2-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione
CID 70369573
1,8-Bis[[4-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione
CID 70369591
1-[4-[4-[2,2-Bis[4-(4-acetylphenyl)sulfanylphenyl]ethyl]phenyl]sulfanylphenyl]ethanone
CID 145388110
Bis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone
CID 150117431
[4-[4-(Aminomethyl)phenyl]sulfanylphenyl]-phenylmethanone
CID 150446587
(4-Cyclohexylphenyl)-diphenylsulfanium;bis(methylcyclohexane);bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide
CID 158610073
2-Benzyl-1-(4-butylsulfanylphenyl)-2-(dimethylamino)-3-phenylpropan-1-one;2-(dimethylamino)-2-methyl-1,3-bis(4-methylsulfanylphenyl)propan-1-one
CID 161882386

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one (CID 172789923) is (2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one is N[C@H](C(=O)c1ccc(Sc2ccc(C(=O)[C@@H](N)C(c3ccccc3)c3ccccc3)cc2)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one?
The InChIKey is PKNUXKPGWXMRCC-ZAQUEYBZSA-N. The full InChI is InChI=1S/C42H36N2O2S/c43-39(37(29-13-5-1-6-14-29)30-15-7-2-8-16-30)41(45)33-21-25-35(26-22-33)47-36-27-23-34(24-28-36)42(46)40(44)38(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-28,37-40H,43-44H2/t39-,40-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one?
(2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one has a molecular weight of 632.83 g/mol, XLogP of 8.52, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one is sourced from PubChem (CID 172789923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).