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

C23H34N2O4S — CID 10502987

IUPAC(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one
SMILESCC(C)C[C@H](NOCc1ccccc1)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C23H34N2O4S/c1-16(2)12-19(24-29-14-17-8-6-5-7-9-17)21(26)25-20-13-18-10-11-23(20,22(18,3)4)15-30(25,27)28/h5-9,16,18-20,24H,10-15H2,1-4H3/t18-,19-,20-,23-/m0/s1
InChIKeyKNGLMOAIYQLRSX-MXBUBSDBSA-N
MW434.60 g/mol
LogP3.49
Rot. Bonds7

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

(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one (PubChem CID 10502987) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one
PubChem CID10502987
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Name(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one
SMILESCC(C)C[C@H](NOCc1ccccc1)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C23H34N2O4S/c1-16(2)12-19(24-29-14-17-8-6-5-7-9-17)21(26)25-20-13-18-10-11-23(20,22(18,3)4)15-30(25,27)28/h5-9,16,18-20,24H,10-15H2,1-4H3/t18-,19-,20-,23-/m0/s1
InChIKeyKNGLMOAIYQLRSX-MXBUBSDBSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one?
The IUPAC name of (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one (CID 10502987) is (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one.
What is the SMILES notation for (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one?
The canonical SMILES for (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one is CC(C)C[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-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one?
The InChIKey is KNGLMOAIYQLRSX-MXBUBSDBSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-16(2)12-19(24-29-14-17-8-6-5-7-9-17)21(26)25-20-13-18-10-11-23(20,22(18,3)4)15-30(25,27)28/h5-9,16,18-20,24H,10-15H2,1-4H3/t18-,19-,20-,23-/m0/s1.
What are the key properties of (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one?
(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one has a molecular weight of 434.60 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one is sourced from PubChem (CID 10502987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).