(3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol

C27H39FN2O4S — CID 141233529

IUPAC(3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCCCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3O)[C@H]2O)cc(F)c1N
InChIInChI=1S/C27H39FN2O4S/c1-5-6-8-18-11-17(13-22(28)24(18)29)12-20-15-35(33,34)16-23(26(20)32)30-14-19-9-7-10-21(25(19)31)27(2,3)4/h7,9-11,13,20,23,26,30-32H,5-6,8,12,14-16,29H2,1-4H3/t20-,23+,26+/m1/s1
InChIKeyYHGLEKYHEXJAEI-SEIBCYHCSA-N
MW506.68 g/mol
LogP3.86
Rot. Bonds8

About (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol

(3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 141233529) has the molecular formula C27H39FN2O4S and a molecular weight of 506.68 g/mol. Its IUPAC name is (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol
PubChem CID141233529
Molecular FormulaC27H39FN2O4S
Molecular Weight506.68 g/mol
Exact Mass506.26
IUPAC Name(3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCCCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3O)[C@H]2O)cc(F)c1N
InChIInChI=1S/C27H39FN2O4S/c1-5-6-8-18-11-17(13-22(28)24(18)29)12-20-15-35(33,34)16-23(26(20)32)30-14-19-9-7-10-21(25(19)31)27(2,3)4/h7,9-11,13,20,23,26,30-32H,5-6,8,12,14-16,29H2,1-4H3/t20-,23+,26+/m1/s1
InChIKeyYHGLEKYHEXJAEI-SEIBCYHCSA-N
XLogP3.86
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol (CID 141233529) is (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol is CCCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3O)[C@H]2O)cc(F)c1N.
What is the InChIKey of (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol?
The InChIKey is YHGLEKYHEXJAEI-SEIBCYHCSA-N. The full InChI is InChI=1S/C27H39FN2O4S/c1-5-6-8-18-11-17(13-22(28)24(18)29)12-20-15-35(33,34)16-23(26(20)32)30-14-19-9-7-10-21(25(19)31)27(2,3)4/h7,9-11,13,20,23,26,30-32H,5-6,8,12,14-16,29H2,1-4H3/t20-,23+,26+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 506.68 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 141233529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).