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

C22H30N2O4S — CID 11407459

IUPAC(2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)pent-4-en-1-one
SMILESC=CC[C@H](NOCc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C22H30N2O4S/c1-4-8-18(23-28-14-16-9-6-5-7-10-16)20(25)24-19-13-17-11-12-22(19,21(17,2)3)15-29(24,26)27/h4-7,9-10,17-19,23H,1,8,11-15H2,2-3H3/t17-,18+,19-,22-/m1/s1
InChIKeyNZQYWEDDXPMHOX-VQQMMKBISA-N
MW418.56 g/mol
LogP3.02
Rot. Bonds7

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

(2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)pent-4-en-1-one (PubChem CID 11407459) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)pent-4-en-1-one.

Molecular Properties

Compound Name(2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)pent-4-en-1-one
PubChem CID11407459
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)pent-4-en-1-one
SMILESC=CC[C@H](NOCc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C22H30N2O4S/c1-4-8-18(23-28-14-16-9-6-5-7-10-16)20(25)24-19-13-17-11-12-22(19,21(17,2)3)15-29(24,26)27/h4-7,9-10,17-19,23H,1,8,11-15H2,2-3H3/t17-,18+,19-,22-/m1/s1
InChIKeyNZQYWEDDXPMHOX-VQQMMKBISA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.02
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)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)pent-4-en-1-one?
The IUPAC name of (2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)pent-4-en-1-one (CID 11407459) is (2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)pent-4-en-1-one.
What is the SMILES notation for (2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)pent-4-en-1-one?
The canonical SMILES for (2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)pent-4-en-1-one is C=CC[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)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)pent-4-en-1-one?
The InChIKey is NZQYWEDDXPMHOX-VQQMMKBISA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-4-8-18(23-28-14-16-9-6-5-7-10-16)20(25)24-19-13-17-11-12-22(19,21(17,2)3)15-29(24,26)27/h4-7,9-10,17-19,23H,1,8,11-15H2,2-3H3/t17-,18+,19-,22-/m1/s1.
What are the key properties of (2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)pent-4-en-1-one?
(2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)pent-4-en-1-one has a molecular weight of 418.56 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)pent-4-en-1-one is sourced from PubChem (CID 11407459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).