(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

C28H35N3O4S — CID 129437238

About (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

(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 (PubChem CID 129437238) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 129437238
• Molecular Formula: C28H35N3O4S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.23
• IUPAC Name: (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
• SMILES: C=CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
• InChI: InChI=1S/C28H35N3O4S/c1-5-14-31-24(26(33)30-20-11-6-8-16(2)17(20)3)28-13-12-21(35-28)22(23(28)27(31)34)25(32)29-18-9-7-10-19(15-18)36-4/h5,7,9-10,12-13,15-17,20-24H,1,6,8,11,14H2,2-4H3,(H,29,32)(H,30,33)/t16-,17-,20+,21-,22+,23-,24-,28-/m0/s1
• InChIKey: XRXPMOBHCSFCSO-AVNMHFRESA-N
• XLogP: 3.62
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C.

What is the InChIKey of (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?

The InChIKey is XRXPMOBHCSFCSO-AVNMHFRESA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-5-14-31-24(26(33)30-20-11-6-8-16(2)17(20)3)28-13-12-21(35-28)22(23(28)27(31)34)25(32)29-18-9-7-10-19(15-18)36-4/h5,7,9-10,12-13,15-17,20-24H,1,6,8,11,14H2,2-4H3,(H,29,32)(H,30,33)/t16-,17-,20+,21-,22+,23-,24-,28-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 509.67 g/mol, XLogP of 3.62, 7 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]-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 is sourced from PubChem (CID 129437238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).