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

C32H43N3O4S — CID 129436488

IUPAC(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-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]2CCCC[C@@H]2C)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1
InChIInChI=1S/C32H43N3O4S/c1-18-10-7-13-23(20(18)3)34-30(37)28-32-16-15-25(39-32)26(29(36)33-21-11-8-12-22(17-21)40-4)27(32)31(38)35(28)24-14-6-5-9-19(24)2/h8,11-12,15-20,23-28H,5-7,9-10,13-14H2,1-4H3,(H,33,36)(H,34,37)/t18-,19-,20-,23+,24+,25-,26+,27-,28-,32-/m0/s1
InChIKeyPLJLLJRUYBVMOT-PRZBUISBSA-N
MW565.78 g/mol
LogP5.02
Rot. Bonds6

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

(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436488) has the molecular formula C32H43N3O4S and a molecular weight of 565.78 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129436488
Molecular FormulaC32H43N3O4S
Molecular Weight565.78 g/mol
Exact Mass565.30
IUPAC Name(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-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]2CCCC[C@@H]2C)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1
InChIInChI=1S/C32H43N3O4S/c1-18-10-7-13-23(20(18)3)34-30(37)28-32-16-15-25(39-32)26(29(36)33-21-11-8-12-22(17-21)40-4)27(32)31(38)35(28)24-14-6-5-9-19(24)2/h8,11-12,15-20,23-28H,5-7,9-10,13-14H2,1-4H3,(H,33,36)(H,34,37)/t18-,19-,20-,23+,24+,25-,26+,27-,28-,32-/m0/s1
InChIKeyPLJLLJRUYBVMOT-PRZBUISBSA-N
XLogP5.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.78
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4075944
(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
3-tert-butyl-2-N-(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 4098089
(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437238
(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-hexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437475
(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-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 99750774
3-benzyl-2-N-(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 46503816
(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437483
(5S,7R)-2-N,3-bis(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049808
(1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435844
2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503814
(5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049099

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436488) is (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-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]2CCCC[C@@H]2C)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1.
What is the InChIKey of (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is PLJLLJRUYBVMOT-PRZBUISBSA-N. The full InChI is InChI=1S/C32H43N3O4S/c1-18-10-7-13-23(20(18)3)34-30(37)28-32-16-15-25(39-32)26(29(36)33-21-11-8-12-22(17-21)40-4)27(32)31(38)35(28)24-14-6-5-9-19(24)2/h8,11-12,15-20,23-28H,5-7,9-10,13-14H2,1-4H3,(H,33,36)(H,34,37)/t18-,19-,20-,23+,24+,25-,26+,27-,28-,32-/m0/s1.
What are the key properties of (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 565.78 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).