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

C26H37FN2O4S — CID 141233542

IUPAC(3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol
SMILESCCCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)O)c3)[C@H]2O)cc(F)c1N
InChIInChI=1S/C26H37FN2O4S/c1-4-5-8-19-10-18(13-22(27)24(19)28)11-20-15-34(32,33)16-23(25(20)30)29-14-17-7-6-9-21(12-17)26(2,3)31/h6-7,9-10,12-13,20,23,25,29-31H,4-5,8,11,14-16,28H2,1-3H3/t20-,23+,25+/m1/s1
InChIKeyKSYGRYDNCYAXAU-PBXXJUDPSA-N
MW492.66 g/mol
LogP3.08
Rot. Bonds9

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

(3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol (PubChem CID 141233542) has the molecular formula C26H37FN2O4S and a molecular weight of 492.66 g/mol. Its IUPAC name is (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol
PubChem CID141233542
Molecular FormulaC26H37FN2O4S
Molecular Weight492.66 g/mol
Exact Mass492.25
IUPAC Name(3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol
SMILESCCCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)O)c3)[C@H]2O)cc(F)c1N
InChIInChI=1S/C26H37FN2O4S/c1-4-5-8-19-10-18(13-22(27)24(19)28)11-20-15-34(32,33)16-23(25(20)30)29-14-17-7-6-9-21(12-17)26(2,3)31/h6-7,9-10,12-13,20,23,25,29-31H,4-5,8,11,14-16,28H2,1-3H3/t20-,23+,25+/m1/s1
InChIKeyKSYGRYDNCYAXAU-PBXXJUDPSA-N
XLogP3.08
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(3S,4S,5R)-3-[(4-amino-3-butoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25196088
(3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25195984
(3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 131739097
(3S,4S,5R)-3-[(4-amino-3-cyclobutyloxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25196089
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol
CID 57384271
(3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 57385530
[(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate
CID 141233530
(3S,4S,5R)-3-[(3-butyl-4-hydroxyphenyl)methyl]-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-4-ol
CID 24877514
(3S,4S,5R)-3-[(4-amino-3-ethoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
CID 25196204
2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide
CID 44625178
(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[4-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]amino]phenyl]methyl]-1,1-dioxothian-4-ol
CID 131739249

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol (CID 141233542) is (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]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-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol is CCCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)O)c3)[C@H]2O)cc(F)c1N.
What is the InChIKey of (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol?
The InChIKey is KSYGRYDNCYAXAU-PBXXJUDPSA-N. The full InChI is InChI=1S/C26H37FN2O4S/c1-4-5-8-19-10-18(13-22(27)24(19)28)11-20-15-34(32,33)16-23(25(20)30)29-14-17-7-6-9-21(12-17)26(2,3)31/h6-7,9-10,12-13,20,23,25,29-31H,4-5,8,11,14-16,28H2,1-3H3/t20-,23+,25+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol has a molecular weight of 492.66 g/mol, XLogP of 3.08, 9 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-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 141233542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).