(3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

C22H31N3O3S — CID 57385530

IUPAC(3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)nc3)[C@@H]2O)c1
InChIInChI=1S/C22H31N3O3S/c1-22(2,3)18-6-4-5-15(10-18)11-24-19-14-29(27,28)13-17(21(19)26)9-16-7-8-20(23)25-12-16/h4-8,10,12,17,19,21,24,26H,9,11,13-14H2,1-3H3,(H2,23,25)/t17-,19+,21+/m1/s1
InChIKeyGBGOGYLTHBEOED-LMNJBCLMSA-N
MW417.58 g/mol
LogP2.07
Rot. Bonds5

About (3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

(3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 57385530) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is (3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
PubChem CID57385530
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name(3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)nc3)[C@@H]2O)c1
InChIInChI=1S/C22H31N3O3S/c1-22(2,3)18-6-4-5-15(10-18)11-24-19-14-29(27,28)13-17(21(19)26)9-16-7-8-20(23)25-12-16/h4-8,10,12,17,19,21,24,26H,9,11,13-14H2,1-3H3,(H2,23,25)/t17-,19+,21+/m1/s1
InChIKeyGBGOGYLTHBEOED-LMNJBCLMSA-N
XLogP2.07
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (CID 57385530) is (3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)nc3)[C@@H]2O)c1.
What is the InChIKey of (3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The InChIKey is GBGOGYLTHBEOED-LMNJBCLMSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-22(2,3)18-6-4-5-15(10-18)11-24-19-14-29(27,28)13-17(21(19)26)9-16-7-8-20(23)25-12-16/h4-8,10,12,17,19,21,24,26H,9,11,13-14H2,1-3H3,(H2,23,25)/t17-,19+,21+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 417.58 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 57385530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).