N-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide

C27H37FN2O4S — CID 57387581

IUPACN-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide
SMILESCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1NC(C)=O
InChIInChI=1S/C27H37FN2O4S/c1-6-20-10-19(13-23(28)25(20)30-17(2)31)11-21-15-35(33,34)16-24(26(21)32)29-14-18-8-7-9-22(12-18)27(3,4)5/h7-10,12-13,21,24,26,29,32H,6,11,14-16H2,1-5H3,(H,30,31)/t21-,24+,26+/m1/s1
InChIKeyMJXQUEMDNFSOMU-DSBYRVASSA-N
MW504.67 g/mol
LogP3.75
Rot. Bonds7

About N-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide

N-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide (PubChem CID 57387581) has the molecular formula C27H37FN2O4S and a molecular weight of 504.67 g/mol. Its IUPAC name is N-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide
PubChem CID57387581
Molecular FormulaC27H37FN2O4S
Molecular Weight504.67 g/mol
Exact Mass504.25
IUPAC NameN-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide
SMILESCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1NC(C)=O
InChIInChI=1S/C27H37FN2O4S/c1-6-20-10-19(13-23(28)25(20)30-17(2)31)11-21-15-35(33,34)16-24(26(21)32)29-14-18-8-7-9-22(12-18)27(3,4)5/h7-10,12-13,21,24,26,29,32H,6,11,14-16H2,1-5H3,(H,30,31)/t21-,24+,26+/m1/s1
InChIKeyMJXQUEMDNFSOMU-DSBYRVASSA-N
XLogP3.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide?
The IUPAC name of N-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide (CID 57387581) is N-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide.
What is the SMILES notation for N-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide?
The canonical SMILES for N-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide is CCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1NC(C)=O.
What is the InChIKey of N-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide?
The InChIKey is MJXQUEMDNFSOMU-DSBYRVASSA-N. The full InChI is InChI=1S/C27H37FN2O4S/c1-6-20-10-19(13-23(28)25(20)30-17(2)31)11-21-15-35(33,34)16-24(26(21)32)29-14-18-8-7-9-22(12-18)27(3,4)5/h7-10,12-13,21,24,26,29,32H,6,11,14-16H2,1-5H3,(H,30,31)/t21-,24+,26+/m1/s1.
What are the key properties of N-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide?
N-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide has a molecular weight of 504.67 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]acetamide is sourced from PubChem (CID 57387581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).