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

C23H34N2O4S — CID 10836608

IUPAC(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,3-dimethyl-2-(phenylmethoxyamino)butan-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/c1-21(2,3)19(24-29-14-16-9-7-6-8-10-16)20(26)25-18-13-17-11-12-23(18,22(17,4)5)15-30(25,27)28/h6-10,17-19,24H,11-15H2,1-5H3/t17-,18-,19+,23-/m0/s1
InChIKeyDNWRWNPAGOGTAS-XWQURZDVSA-N
MW434.60 g/mol
LogP3.49
Rot. Bonds5

About (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,3-dimethyl-2-(phenylmethoxyamino)butan-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]-3,3-dimethyl-2-(phenylmethoxyamino)butan-1-one (PubChem CID 10836608) 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]-3,3-dimethyl-2-(phenylmethoxyamino)butan-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]-3,3-dimethyl-2-(phenylmethoxyamino)butan-1-one
PubChem CID10836608
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]-3,3-dimethyl-2-(phenylmethoxyamino)butan-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/c1-21(2,3)19(24-29-14-16-9-7-6-8-10-16)20(26)25-18-13-17-11-12-23(18,22(17,4)5)15-30(25,27)28/h6-10,17-19,24H,11-15H2,1-5H3/t17-,18-,19+,23-/m0/s1
InChIKeyDNWRWNPAGOGTAS-XWQURZDVSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3,3-dimethyl-2-(phenylmethoxyamino)butan-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]-3,3-dimethyl-2-(phenylmethoxyamino)butan-1-one (CID 10836608) is (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,3-dimethyl-2-(phenylmethoxyamino)butan-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]-3,3-dimethyl-2-(phenylmethoxyamino)butan-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]-3,3-dimethyl-2-(phenylmethoxyamino)butan-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]-3,3-dimethyl-2-(phenylmethoxyamino)butan-1-one?
The InChIKey is DNWRWNPAGOGTAS-XWQURZDVSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-21(2,3)19(24-29-14-16-9-7-6-8-10-16)20(26)25-18-13-17-11-12-23(18,22(17,4)5)15-30(25,27)28/h6-10,17-19,24H,11-15H2,1-5H3/t17-,18-,19+,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]-3,3-dimethyl-2-(phenylmethoxyamino)butan-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]-3,3-dimethyl-2-(phenylmethoxyamino)butan-1-one has a molecular weight of 434.60 g/mol, XLogP of 3.49, 5 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]-3,3-dimethyl-2-(phenylmethoxyamino)butan-1-one is sourced from PubChem (CID 10836608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).