2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide

C26H36FN3O4S — CID 44625178

IUPAC2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide
SMILESCC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(C(=O)NCCF)c3)[C@@H]2O)c1
InChIInChI=1S/C26H36FN3O4S/c1-26(2,3)20-6-4-5-18(12-20)14-30-23-16-35(33,34)15-19(24(23)31)11-17-7-8-22(28)21(13-17)25(32)29-10-9-27/h4-8,12-13,19,23-24,30-31H,9-11,14-16,28H2,1-3H3,(H,29,32)/t19-,23+,24+/m1/s1
InChIKeyGUZIEDGUQPZZID-YGOYIFOWSA-N
MW505.66 g/mol
LogP2.37
Rot. Bonds8

About 2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide

2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide (PubChem CID 44625178) has the molecular formula C26H36FN3O4S and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide.

Molecular Properties

Compound Name2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide
PubChem CID44625178
Molecular FormulaC26H36FN3O4S
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC Name2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide
SMILESCC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(C(=O)NCCF)c3)[C@@H]2O)c1
InChIInChI=1S/C26H36FN3O4S/c1-26(2,3)20-6-4-5-18(12-20)14-30-23-16-35(33,34)15-19(24(23)31)11-17-7-8-22(28)21(13-17)25(32)29-10-9-27/h4-8,12-13,19,23-24,30-31H,9-11,14-16,28H2,1-3H3,(H,29,32)/t19-,23+,24+/m1/s1
InChIKeyGUZIEDGUQPZZID-YGOYIFOWSA-N
XLogP2.37
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 52.37
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-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 57385530
(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-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-cyclobutyloxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25196089
(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-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
CID 68747088
(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
(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
(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-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate
CID 141233530
(3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol
CID 24877750

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide?
The IUPAC name of 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) is 2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide.
What is the SMILES notation for 2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide?
The canonical SMILES for 2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide is CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(C(=O)NCCF)c3)[C@@H]2O)c1.
What is the InChIKey of 2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide?
The InChIKey is GUZIEDGUQPZZID-YGOYIFOWSA-N. The full InChI is InChI=1S/C26H36FN3O4S/c1-26(2,3)20-6-4-5-18(12-20)14-30-23-16-35(33,34)15-19(24(23)31)11-17-7-8-22(28)21(13-17)25(32)29-10-9-27/h4-8,12-13,19,23-24,30-31H,9-11,14-16,28H2,1-3H3,(H,29,32)/t19-,23+,24+/m1/s1.
What are the key properties of 2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide?
2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide has a molecular weight of 505.66 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide is sourced from PubChem (CID 44625178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).