(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one

C22H32N2O4S — CID 10717035

IUPAC(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one
SMILESCC(C)[C@H](NOCc1ccccc1)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C22H32N2O4S/c1-15(2)19(23-28-13-16-8-6-5-7-9-16)20(25)24-18-12-17-10-11-22(18,21(17,3)4)14-29(24,26)27/h5-9,15,17-19,23H,10-14H2,1-4H3/t17-,18-,19-,22-/m0/s1
InChIKeyZYLNWTOKZMOSDM-OZIGNCPNSA-N
MW420.58 g/mol
LogP3.10
Rot. Bonds6

About (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one

(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one (PubChem CID 10717035) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one
PubChem CID10717035
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one
SMILESCC(C)[C@H](NOCc1ccccc1)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C22H32N2O4S/c1-15(2)19(23-28-13-16-8-6-5-7-9-16)20(25)24-18-12-17-10-11-22(18,21(17,3)4)14-29(24,26)27/h5-9,15,17-19,23H,10-14H2,1-4H3/t17-,18-,19-,22-/m0/s1
InChIKeyZYLNWTOKZMOSDM-OZIGNCPNSA-N
XLogP3.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.10
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-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one?
The IUPAC name of (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one (CID 10717035) is (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one.
What is the SMILES notation for (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one?
The canonical SMILES for (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one is CC(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-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one?
The InChIKey is ZYLNWTOKZMOSDM-OZIGNCPNSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-15(2)19(23-28-13-16-8-6-5-7-9-16)20(25)24-18-12-17-10-11-22(18,21(17,3)4)14-29(24,26)27/h5-9,15,17-19,23H,10-14H2,1-4H3/t17-,18-,19-,22-/m0/s1.
What are the key properties of (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one?
(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one has a molecular weight of 420.58 g/mol, XLogP of 3.10, 6 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-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one is sourced from PubChem (CID 10717035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).