[(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate

C24H29NO4S — CID 101016969

IUPAC[(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate
SMILESCSCC[C@@H](COC(C)=O)NC(=O)C1=C(c2ccccc2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C24H29NO4S/c1-14(26)29-13-18(10-11-30-2)25-24(28)22-19-16-8-9-17(12-16)21(19)23(27)20(22)15-6-4-3-5-7-15/h3-7,16-19,21H,8-13H2,1-2H3,(H,25,28)/t16-,17+,18+,19+,21-/m1/s1
InChIKeyXURKLONERLDXJF-QFCZJPRCSA-N
MW427.57 g/mol
LogP3.49
Rot. Bonds8

About [(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate

[(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate (PubChem CID 101016969) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is [(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate.

Molecular Properties

Compound Name[(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate
PubChem CID101016969
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name[(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate
SMILESCSCC[C@@H](COC(C)=O)NC(=O)C1=C(c2ccccc2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C24H29NO4S/c1-14(26)29-13-18(10-11-30-2)25-24(28)22-19-16-8-9-17(12-16)21(19)23(27)20(22)15-6-4-3-5-7-15/h3-7,16-19,21H,8-13H2,1-2H3,(H,25,28)/t16-,17+,18+,19+,21-/m1/s1
InChIKeyXURKLONERLDXJF-QFCZJPRCSA-N
XLogP3.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate?
The IUPAC name of [(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate (CID 101016969) is [(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate.
What is the SMILES notation for [(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate?
The canonical SMILES for [(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate is CSCC[C@@H](COC(C)=O)NC(=O)C1=C(c2ccccc2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12.
What is the InChIKey of [(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate?
The InChIKey is XURKLONERLDXJF-QFCZJPRCSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-14(26)29-13-18(10-11-30-2)25-24(28)22-19-16-8-9-17(12-16)21(19)23(27)20(22)15-6-4-3-5-7-15/h3-7,16-19,21H,8-13H2,1-2H3,(H,25,28)/t16-,17+,18+,19+,21-/m1/s1.
What are the key properties of [(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate?
[(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate has a molecular weight of 427.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methylsulfanyl-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]butyl] acetate is sourced from PubChem (CID 101016969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).