(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

C27H39FN2O4S — CID 25195987

IUPAC(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCOCCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIInChI=1S/C27H39FN2O4S/c1-27(2,3)22-9-5-7-18(13-22)15-30-24-17-35(32,33)16-21(26(24)31)12-19-11-20(8-6-10-34-4)25(29)23(28)14-19/h5,7,9,11,13-14,21,24,26,30-31H,6,8,10,12,15-17,29H2,1-4H3/t21-,24+,26+/m1/s1
InChIKeySACQJWKJKRFHGH-DSBYRVASSA-N
MW506.68 g/mol
LogP3.39
Rot. Bonds9

About (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 25195987) 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-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
PubChem CID25195987
Molecular FormulaC27H39FN2O4S
Molecular Weight506.68 g/mol
Exact Mass506.26
IUPAC Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCOCCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIInChI=1S/C27H39FN2O4S/c1-27(2,3)22-9-5-7-18(13-22)15-30-24-17-35(32,33)16-21(26(24)31)12-19-11-20(8-6-10-34-4)25(29)23(28)14-19/h5,7,9,11,13-14,21,24,26,30-31H,6,8,10,12,15-17,29H2,1-4H3/t21-,24+,26+/m1/s1
InChIKeySACQJWKJKRFHGH-DSBYRVASSA-N
XLogP3.39
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (CID 25195987) is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is COCCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N.
What is the InChIKey of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The InChIKey is SACQJWKJKRFHGH-DSBYRVASSA-N. The full InChI is InChI=1S/C27H39FN2O4S/c1-27(2,3)22-9-5-7-18(13-22)15-30-24-17-35(32,33)16-21(26(24)31)12-19-11-20(8-6-10-34-4)25(29)23(28)14-19/h5,7,9,11,13-14,21,24,26,30-31H,6,8,10,12,15-17,29H2,1-4H3/t21-,24+,26+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 506.68 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 25195987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).