(2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one

C25H37NO3S2 — CID 10479551

IUPAC(2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one
SMILESCCCCC[C@H](Sc1ccccc1)[C@@H](C)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C25H37NO3S2/c1-5-6-8-13-21(30-20-11-9-7-10-12-20)18(2)23(27)26-22-16-19-14-15-25(22,24(19,3)4)17-31(26,28)29/h7,9-12,18-19,21-22H,5-6,8,13-17H2,1-4H3/t18-,19+,21+,22+,25+/m1/s1
InChIKeyYWVKMYCPZMGZHB-FIGQQVBNSA-N
MW463.71 g/mol
LogP5.73
Rot. Bonds8

About (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one

(2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one (PubChem CID 10479551) has the molecular formula C25H37NO3S2 and a molecular weight of 463.71 g/mol. Its IUPAC name is (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one.

Molecular Properties

Compound Name(2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one
PubChem CID10479551
Molecular FormulaC25H37NO3S2
Molecular Weight463.71 g/mol
Exact Mass463.22
IUPAC Name(2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one
SMILESCCCCC[C@H](Sc1ccccc1)[C@@H](C)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C25H37NO3S2/c1-5-6-8-13-21(30-20-11-9-7-10-12-20)18(2)23(27)26-22-16-19-14-15-25(22,24(19,3)4)17-31(26,28)29/h7,9-12,18-19,21-22H,5-6,8,13-17H2,1-4H3/t18-,19+,21+,22+,25+/m1/s1
InChIKeyYWVKMYCPZMGZHB-FIGQQVBNSA-N
XLogP5.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one?
The IUPAC name of (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one (CID 10479551) is (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one.
What is the SMILES notation for (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one?
The canonical SMILES for (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one is CCCCC[C@H](Sc1ccccc1)[C@@H](C)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one?
The InChIKey is YWVKMYCPZMGZHB-FIGQQVBNSA-N. The full InChI is InChI=1S/C25H37NO3S2/c1-5-6-8-13-21(30-20-11-9-7-10-12-20)18(2)23(27)26-22-16-19-14-15-25(22,24(19,3)4)17-31(26,28)29/h7,9-12,18-19,21-22H,5-6,8,13-17H2,1-4H3/t18-,19+,21+,22+,25+/m1/s1.
What are the key properties of (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one?
(2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one has a molecular weight of 463.71 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylsulfanyloctan-1-one is sourced from PubChem (CID 10479551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).