bis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate

C72H92N6O7S6 — CID 139190439

IUPACbis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate
SMILESCC(C)(O)[C@H](Cc1nc(C[C@@H](Sc2ccccc2)C(C)(C)O)nc(C[C@@H](Sc2ccccc2)C(C)(C)O)n1)Sc1ccccc1.CC(C)(O)[C@H](Cc1nc(C[C@@H](Sc2ccccc2)C(C)(C)O)nc(C[C@@H](Sc2ccccc2)C(C)(C)O)n1)Sc1ccccc1.O
InChIInChI=1S/2C36H45N3O3S3.H2O/c2*1-34(2,40)28(43-25-16-10-7-11-17-25)22-31-37-32(23-29(35(3,4)41)44-26-18-12-8-13-19-26)39-33(38-31)24-30(36(5,6)42)45-27-20-14-9-15-21-27;/h2*7-21,28-30,40-42H,22-24H2,1-6H3;1H2/t2*28-,29-,30+;/m11./s1
InChIKeyFBFMCDQTJSTMTC-WIYGDUOLSA-N
MW1345.96 g/mol
LogP13.76
Rot. Bonds30

About bis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate

bis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate (PubChem CID 139190439) has the molecular formula C72H92N6O7S6 and a molecular weight of 1345.96 g/mol. Its IUPAC name is bis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate.

Molecular Properties

Compound Namebis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate
PubChem CID139190439
Molecular FormulaC72H92N6O7S6
Molecular Weight1345.96 g/mol
Exact Mass1344.54
IUPAC Namebis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate
SMILESCC(C)(O)[C@H](Cc1nc(C[C@@H](Sc2ccccc2)C(C)(C)O)nc(C[C@@H](Sc2ccccc2)C(C)(C)O)n1)Sc1ccccc1.CC(C)(O)[C@H](Cc1nc(C[C@@H](Sc2ccccc2)C(C)(C)O)nc(C[C@@H](Sc2ccccc2)C(C)(C)O)n1)Sc1ccccc1.O
InChIInChI=1S/2C36H45N3O3S3.H2O/c2*1-34(2,40)28(43-25-16-10-7-11-17-25)22-31-37-32(23-29(35(3,4)41)44-26-18-12-8-13-19-26)39-33(38-31)24-30(36(5,6)42)45-27-20-14-9-15-21-27;/h2*7-21,28-30,40-42H,22-24H2,1-6H3;1H2/t2*28-,29-,30+;/m11./s1
InChIKeyFBFMCDQTJSTMTC-WIYGDUOLSA-N
XLogP13.76
TPSA230.22 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001345.96
LogP ≤ 513.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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Related Compounds

4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol
CID 134997748
4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol
CID 134997749
4-[4,6-bis[(2R)-2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol
CID 134997750
4-[4,6-Bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol
CID 11842912
4-[4,6-Bis[3-hydroxy-3-methyl-2-(4-methylphenyl)sulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-(4-methylphenyl)sulfanylbutan-2-ol
CID 11843225
4-[4,6-Bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol
CID 11843361
(3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol
CID 139190440

Frequently Asked Questions

What is the IUPAC name of bis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate?
The IUPAC name of bis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate (CID 139190439) is bis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate.
What is the SMILES notation for bis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate?
The canonical SMILES for bis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate is CC(C)(O)[C@H](Cc1nc(C[C@@H](Sc2ccccc2)C(C)(C)O)nc(C[C@@H](Sc2ccccc2)C(C)(C)O)n1)Sc1ccccc1.CC(C)(O)[C@H](Cc1nc(C[C@@H](Sc2ccccc2)C(C)(C)O)nc(C[C@@H](Sc2ccccc2)C(C)(C)O)n1)Sc1ccccc1.O.
What is the InChIKey of bis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate?
The InChIKey is FBFMCDQTJSTMTC-WIYGDUOLSA-N. The full InChI is InChI=1S/2C36H45N3O3S3.H2O/c2*1-34(2,40)28(43-25-16-10-7-11-17-25)22-31-37-32(23-29(35(3,4)41)44-26-18-12-8-13-19-26)39-33(38-31)24-30(36(5,6)42)45-27-20-14-9-15-21-27;/h2*7-21,28-30,40-42H,22-24H2,1-6H3;1H2/t2*28-,29-,30+;/m11./s1.
What are the key properties of bis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate?
bis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate has a molecular weight of 1345.96 g/mol, XLogP of 13.76, 30 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3S)-4-[4,6-bis[(2R)-3-hydroxy-3-methyl-2-phenylsulfanylbutyl]-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol);hydrate is sourced from PubChem (CID 139190439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).