2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one

C32H43NO4S — CID 54688045

IUPAC2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(N)cc3C)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C32H43NO4S/c1-20-15-25(33)12-11-22(20)13-14-32(24-9-7-6-8-10-24)18-27(35)29(30(36)37-32)38-28-16-21(2)23(19-34)17-26(28)31(3,4)5/h11-12,15-17,24,34-35H,6-10,13-14,18-19,33H2,1-5H3
InChIKeyPWFVKHSGMRPFED-UHFFFAOYSA-N
MW537.77 g/mol
LogP7.44
Rot. Bonds7

About 2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one

2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one (PubChem CID 54688045) has the molecular formula C32H43NO4S and a molecular weight of 537.77 g/mol. Its IUPAC name is 2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one
PubChem CID54688045
Molecular FormulaC32H43NO4S
Molecular Weight537.77 g/mol
Exact Mass537.29
IUPAC Name2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(N)cc3C)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C32H43NO4S/c1-20-15-25(33)12-11-22(20)13-14-32(24-9-7-6-8-10-24)18-27(35)29(30(36)37-32)38-28-16-21(2)23(19-34)17-26(28)31(3,4)5/h11-12,15-17,24,34-35H,6-10,13-14,18-19,33H2,1-5H3
InChIKeyPWFVKHSGMRPFED-UHFFFAOYSA-N
XLogP7.44
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one (CID 54688045) is 2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3ccc(N)cc3C)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one?
The InChIKey is PWFVKHSGMRPFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO4S/c1-20-15-25(33)12-11-22(20)13-14-32(24-9-7-6-8-10-24)18-27(35)29(30(36)37-32)38-28-16-21(2)23(19-34)17-26(28)31(3,4)5/h11-12,15-17,24,34-35H,6-10,13-14,18-19,33H2,1-5H3.
What are the key properties of 2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one?
2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one has a molecular weight of 537.77 g/mol, XLogP of 7.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 54688045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).