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

C29H37NO4S — CID 54688711

IUPAC(2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)C[C@@](CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1
InChIKeyZEBFKFGJWHOOST-LJAQVGFWSA-N
MW495.69 g/mol
LogP6.95
Rot. Bonds6

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

(2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one (PubChem CID 54688711) has the molecular formula C29H37NO4S and a molecular weight of 495.69 g/mol. Its IUPAC name is (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one.

Molecular Properties

Compound Name(2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one
PubChem CID54688711
Molecular FormulaC29H37NO4S
Molecular Weight495.69 g/mol
Exact Mass495.24
IUPAC Name(2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)C[C@@](CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1
InChIKeyZEBFKFGJWHOOST-LJAQVGFWSA-N
XLogP6.95
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 56.95
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 (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one?
The IUPAC name of (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one (CID 54688711) is (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one.
What is the SMILES notation for (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one?
The canonical SMILES for (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one is Cc1cc(SC2=C(O)C[C@@](CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1N.
What is the InChIKey of (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one?
The InChIKey is ZEBFKFGJWHOOST-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1.
What are the key properties of (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one?
(2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one has a molecular weight of 495.69 g/mol, XLogP of 6.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one is sourced from PubChem (CID 54688711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).