(1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H35N3O4S — CID 99749117

IUPAC(1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N([C@@H](C)c2ccccc2)[C@@H]4C(=O)NC2CCCCC2)c1
InChIInChI=1S/C31H35N3O4S/c1-19(20-10-5-3-6-11-20)34-27(29(36)32-21-12-7-4-8-13-21)31-17-16-24(38-31)25(26(31)30(34)37)28(35)33-22-14-9-15-23(18-22)39-2/h3,5-6,9-11,14-19,21,24-27H,4,7-8,12-13H2,1-2H3,(H,32,36)(H,33,35)/t19-,24+,25-,26+,27+,31+/m0/s1
InChIKeyJGWLRIQGLZXBMC-HIJGWZOPSA-N
MW545.71 g/mol
LogP4.71
Rot. Bonds7

About (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99749117) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID99749117
Molecular FormulaC31H35N3O4S
Molecular Weight545.71 g/mol
Exact Mass545.23
IUPAC Name(1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N([C@@H](C)c2ccccc2)[C@@H]4C(=O)NC2CCCCC2)c1
InChIInChI=1S/C31H35N3O4S/c1-19(20-10-5-3-6-11-20)34-27(29(36)32-21-12-7-4-8-13-21)31-17-16-24(38-31)25(26(31)30(34)37)28(35)33-22-14-9-15-23(18-22)39-2/h3,5-6,9-11,14-19,21,24-27H,4,7-8,12-13H2,1-2H3,(H,32,36)(H,33,35)/t19-,24+,25-,26+,27+,31+/m0/s1
InChIKeyJGWLRIQGLZXBMC-HIJGWZOPSA-N
XLogP4.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4197296
(1R,2S,5S,6R,7R)-2-N-cyclohexyl-4-oxo-3-[(1R)-1-phenylethyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436599
(1R,2S,5S,6S,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181395
(1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99768355
(5S,7R)-2-N-cyclohexyl-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049572
2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421520
(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100622780
(1S,2R,5R,6S,7S)-2-N-cyclohexyl-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436523
2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4196131
(1R,2R,5S,6S,7R)-3-[3-[benzyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99749182
(5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049562
(1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181309

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99749117) is (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N([C@@H](C)c2ccccc2)[C@@H]4C(=O)NC2CCCCC2)c1.
What is the InChIKey of (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is JGWLRIQGLZXBMC-HIJGWZOPSA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-19(20-10-5-3-6-11-20)34-27(29(36)32-21-12-7-4-8-13-21)31-17-16-24(38-31)25(26(31)30(34)37)28(35)33-22-14-9-15-23(18-22)39-2/h3,5-6,9-11,14-19,21,24-27H,4,7-8,12-13H2,1-2H3,(H,32,36)(H,33,35)/t19-,24+,25-,26+,27+,31+/m0/s1.
What are the key properties of (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 545.71 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99749117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).