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

C29H36N2O4S — CID 11113921

IUPAC(E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one
SMILESCc1ccccc1/C=C/C[C@H](NOCc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C29H36N2O4S/c1-21-10-7-8-13-23(21)14-9-15-25(30-35-19-22-11-5-4-6-12-22)27(32)31-26-18-24-16-17-29(26,28(24,2)3)20-36(31,33)34/h4-14,24-26,30H,15-20H2,1-3H3/b14-9+/t24-,25+,26-,29-/m1/s1
InChIKeyXLTKSLLEVRVWHK-IDNFIIHYSA-N
MW508.68 g/mol
LogP4.86
Rot. Bonds8

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

(E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one (PubChem CID 11113921) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is (E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one.

Molecular Properties

Compound Name(E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one
PubChem CID11113921
Molecular FormulaC29H36N2O4S
Molecular Weight508.68 g/mol
Exact Mass508.24
IUPAC Name(E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one
SMILESCc1ccccc1/C=C/C[C@H](NOCc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C29H36N2O4S/c1-21-10-7-8-13-23(21)14-9-15-25(30-35-19-22-11-5-4-6-12-22)27(32)31-26-18-24-16-17-29(26,28(24,2)3)20-36(31,33)34/h4-14,24-26,30H,15-20H2,1-3H3/b14-9+/t24-,25+,26-,29-/m1/s1
InChIKeyXLTKSLLEVRVWHK-IDNFIIHYSA-N
XLogP4.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.68
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(2R)-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 134870502
(2R)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one
CID 11144277
(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one
CID 134926428
(Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one
CID 10644869
(3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one
CID 134920672
(2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione
CID 123820803
(2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
CID 11583849
(2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one
CID 14430225
(1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 10429508
(2R)-2-[bis(methylsulfanyl)methylideneamino]-3,3-dideuterio-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl(1,2-13C2)propan-1-one
CID 15966940
2-(benzhydrylideneamino)-1-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone
CID 56845269
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one
CID 11336847

Frequently Asked Questions

What is the IUPAC name of (E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one?
The IUPAC name of (E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one (CID 11113921) is (E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one.
What is the SMILES notation for (E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one?
The canonical SMILES for (E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one is Cc1ccccc1/C=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 (E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one?
The InChIKey is XLTKSLLEVRVWHK-IDNFIIHYSA-N. The full InChI is InChI=1S/C29H36N2O4S/c1-21-10-7-8-13-23(21)14-9-15-25(30-35-19-22-11-5-4-6-12-22)27(32)31-26-18-24-16-17-29(26,28(24,2)3)20-36(31,33)34/h4-14,24-26,30H,15-20H2,1-3H3/b14-9+/t24-,25+,26-,29-/m1/s1.
What are the key properties of (E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one?
(E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one has a molecular weight of 508.68 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylphenyl)-2-(phenylmethoxyamino)pent-4-en-1-one is sourced from PubChem (CID 11113921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).