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

C28H34N2O4S — CID 11027424

IUPAC(2S,3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl-2-(phenylmethoxyamino)pent-4-en-1-one
SMILESC=C[C@@H](c1ccccc1)[C@H](NOCc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C28H34N2O4S/c1-4-23(21-13-9-6-10-14-21)25(29-34-18-20-11-7-5-8-12-20)26(31)30-24-17-22-15-16-28(24,27(22,2)3)19-35(30,32)33/h4-14,22-25,29H,1,15-19H2,2-3H3/t22-,23+,24-,25+,28-/m1/s1
InChIKeyWOQWFKKCTBJDOS-KAUKRTNFSA-N
MW494.66 g/mol
LogP4.41
Rot. Bonds8

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

(2S,3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl-2-(phenylmethoxyamino)pent-4-en-1-one (PubChem CID 11027424) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is (2S,3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl-2-(phenylmethoxyamino)pent-4-en-1-one.

Molecular Properties

Compound Name(2S,3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl-2-(phenylmethoxyamino)pent-4-en-1-one
PubChem CID11027424
Molecular FormulaC28H34N2O4S
Molecular Weight494.66 g/mol
Exact Mass494.22
IUPAC Name(2S,3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl-2-(phenylmethoxyamino)pent-4-en-1-one
SMILESC=C[C@@H](c1ccccc1)[C@H](NOCc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C28H34N2O4S/c1-4-23(21-13-9-6-10-14-21)25(29-34-18-20-11-7-5-8-12-20)26(31)30-24-17-22-15-16-28(24,27(22,2)3)19-35(30,32)33/h4-14,22-25,29H,1,15-19H2,2-3H3/t22-,23+,24-,25+,28-/m1/s1
InChIKeyWOQWFKKCTBJDOS-KAUKRTNFSA-N
XLogP4.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl-2-(phenylmethoxyamino)pent-4-en-1-one?
The IUPAC name of (2S,3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl-2-(phenylmethoxyamino)pent-4-en-1-one (CID 11027424) is (2S,3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl-2-(phenylmethoxyamino)pent-4-en-1-one.
What is the SMILES notation for (2S,3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl-2-(phenylmethoxyamino)pent-4-en-1-one?
The canonical SMILES for (2S,3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl-2-(phenylmethoxyamino)pent-4-en-1-one is C=C[C@@H](c1ccccc1)[C@H](NOCc1ccccc1)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-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl-2-(phenylmethoxyamino)pent-4-en-1-one?
The InChIKey is WOQWFKKCTBJDOS-KAUKRTNFSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-4-23(21-13-9-6-10-14-21)25(29-34-18-20-11-7-5-8-12-20)26(31)30-24-17-22-15-16-28(24,27(22,2)3)19-35(30,32)33/h4-14,22-25,29H,1,15-19H2,2-3H3/t22-,23+,24-,25+,28-/m1/s1.
What are the key properties of (2S,3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl-2-(phenylmethoxyamino)pent-4-en-1-one?
(2S,3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl-2-(phenylmethoxyamino)pent-4-en-1-one has a molecular weight of 494.66 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl-2-(phenylmethoxyamino)pent-4-en-1-one is sourced from PubChem (CID 11027424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).