methyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate

C24H32N2O4S — CID 15496845

IUPACmethyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate
SMILESCC[C@@H](CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C)SCC(=O)OC
InChIInChI=1S/C24H32N2O4S/c1-5-18(31-15-21(28)30-4)14-20(27)26-19-13-16-11-12-24(19,23(16,2)3)22(29)25(26)17-9-7-6-8-10-17/h6-10,16,18-19H,5,11-15H2,1-4H3/t16-,18+,19-,24+/m1/s1
InChIKeyCLDUUDDUNCSXDZ-YRHGQSLTSA-N
MW444.60 g/mol
LogP4.05
Rot. Bonds7

About methyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate

methyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate (PubChem CID 15496845) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate
PubChem CID15496845
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Namemethyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate
SMILESCC[C@@H](CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C)SCC(=O)OC
InChIInChI=1S/C24H32N2O4S/c1-5-18(31-15-21(28)30-4)14-20(27)26-19-13-16-11-12-24(19,23(16,2)3)22(29)25(26)17-9-7-6-8-10-17/h6-10,16,18-19H,5,11-15H2,1-4H3/t16-,18+,19-,24+/m1/s1
InChIKeyCLDUUDDUNCSXDZ-YRHGQSLTSA-N
XLogP4.05
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate (CID 15496845) is methyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate is CC[C@@H](CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C)SCC(=O)OC.
What is the InChIKey of methyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate?
The InChIKey is CLDUUDDUNCSXDZ-YRHGQSLTSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-5-18(31-15-21(28)30-4)14-20(27)26-19-13-16-11-12-24(19,23(16,2)3)22(29)25(26)17-9-7-6-8-10-17/h6-10,16,18-19H,5,11-15H2,1-4H3/t16-,18+,19-,24+/m1/s1.
What are the key properties of methyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate?
methyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate has a molecular weight of 444.60 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylacetate is sourced from PubChem (CID 15496845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).