(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-methyl-2-(phenylmethoxyamino)pent-4-yn-1-one

C23H30N2O4S — CID 11350915

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-methyl-2-(phenylmethoxyamino)pent-4-yn-1-one
SMILESC#C[C@H](C)[C@H](NOCc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C23H30N2O4S/c1-5-16(2)20(24-29-14-17-9-7-6-8-10-17)21(26)25-19-13-18-11-12-23(19,22(18,3)4)15-30(25,27)28/h1,6-10,16,18-20,24H,11-15H2,2-4H3/t16-,18+,19+,20-,23+/m0/s1
InChIKeyZKMRJFSUHCVPLZ-NPLGLAOASA-N
MW430.57 g/mol
LogP2.71
Rot. Bonds6

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-methyl-2-(phenylmethoxyamino)pent-4-yn-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-methyl-2-(phenylmethoxyamino)pent-4-yn-1-one (PubChem CID 11350915) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 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-methyl-2-(phenylmethoxyamino)pent-4-yn-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-methyl-2-(phenylmethoxyamino)pent-4-yn-1-one
PubChem CID11350915
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
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-methyl-2-(phenylmethoxyamino)pent-4-yn-1-one
SMILESC#C[C@H](C)[C@H](NOCc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C23H30N2O4S/c1-5-16(2)20(24-29-14-17-9-7-6-8-10-17)21(26)25-19-13-18-11-12-23(19,22(18,3)4)15-30(25,27)28/h1,6-10,16,18-20,24H,11-15H2,2-4H3/t16-,18+,19+,20-,23+/m0/s1
InChIKeyZKMRJFSUHCVPLZ-NPLGLAOASA-N
XLogP2.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_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-methyl-2-(phenylmethoxyamino)pent-4-yn-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-methyl-2-(phenylmethoxyamino)pent-4-yn-1-one (CID 11350915) 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-methyl-2-(phenylmethoxyamino)pent-4-yn-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-methyl-2-(phenylmethoxyamino)pent-4-yn-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-methyl-2-(phenylmethoxyamino)pent-4-yn-1-one is C#C[C@H](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,3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)pent-4-yn-1-one?
The InChIKey is ZKMRJFSUHCVPLZ-NPLGLAOASA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-5-16(2)20(24-29-14-17-9-7-6-8-10-17)21(26)25-19-13-18-11-12-23(19,22(18,3)4)15-30(25,27)28/h1,6-10,16,18-20,24H,11-15H2,2-4H3/t16-,18+,19+,20-,23+/m0/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-methyl-2-(phenylmethoxyamino)pent-4-yn-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-methyl-2-(phenylmethoxyamino)pent-4-yn-1-one has a molecular weight of 430.57 g/mol, XLogP of 2.71, 6 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-methyl-2-(phenylmethoxyamino)pent-4-yn-1-one is sourced from PubChem (CID 11350915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).