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

C27H32N2O4S — CID 11102899

IUPAC(2R,3Z)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C(/C=N\OCc1ccccc1)Cc1ccccc1)[C@@H]3C2
InChIInChI=1S/C27H32N2O4S/c1-26(2)23-13-14-27(26)19-34(31,32)29(24(27)16-23)25(30)22(15-20-9-5-3-6-10-20)17-28-33-18-21-11-7-4-8-12-21/h3-12,17,22-24H,13-16,18-19H2,1-2H3/b28-17-/t22?,23-,24-,27-/m1/s1
InChIKeyLIVJNPHYWOKWSL-WLBOYFEQSA-N
MW480.63 g/mol
LogP4.41
Rot. Bonds7

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

(2R,3Z)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one (PubChem CID 11102899) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is (2R,3Z)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one.

Molecular Properties

Compound Name(2R,3Z)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one
PubChem CID11102899
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name(2R,3Z)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C(/C=N\OCc1ccccc1)Cc1ccccc1)[C@@H]3C2
InChIInChI=1S/C27H32N2O4S/c1-26(2)23-13-14-27(26)19-34(31,32)29(24(27)16-23)25(30)22(15-20-9-5-3-6-10-20)17-28-33-18-21-11-7-4-8-12-21/h3-12,17,22-24H,13-16,18-19H2,1-2H3/b28-17-/t22?,23-,24-,27-/m1/s1
InChIKeyLIVJNPHYWOKWSL-WLBOYFEQSA-N
XLogP4.41
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3Z)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3Z)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one?
The IUPAC name of (2R,3Z)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one (CID 11102899) is (2R,3Z)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one.
What is the SMILES notation for (2R,3Z)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one?
The canonical SMILES for (2R,3Z)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C(/C=N\OCc1ccccc1)Cc1ccccc1)[C@@H]3C2.
What is the InChIKey of (2R,3Z)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one?
The InChIKey is LIVJNPHYWOKWSL-WLBOYFEQSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-26(2)23-13-14-27(26)19-34(31,32)29(24(27)16-23)25(30)22(15-20-9-5-3-6-10-20)17-28-33-18-21-11-7-4-8-12-21/h3-12,17,22-24H,13-16,18-19H2,1-2H3/b28-17-/t22?,23-,24-,27-/m1/s1.
What are the key properties of (2R,3Z)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one?
(2R,3Z)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one has a molecular weight of 480.63 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3Z)-2-benzyl-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one is sourced from PubChem (CID 11102899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).