(1S,2R,5R,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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

C35H43N3O6S — CID 99750764

About (1S,2R,5R,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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

(1S,2R,5R,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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 (PubChem CID 99750764) has the molecular formula C35H43N3O6S and a molecular weight of 633.81 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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
• PubChem CID: 99750764
• Molecular Formula: C35H43N3O6S
• Molecular Weight: 633.81 g/mol
• Exact Mass: 633.29
• IUPAC Name: (1S,2R,5R,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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
• SMILES: COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cccc(SC)c4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1OC
• InChI: InChI=1S/C35H43N3O6S/c1-20-8-6-11-25(21(20)2)37-33(40)31-35-16-14-27(44-35)29(32(39)36-23-9-7-10-24(19-23)45-5)30(35)34(41)38(31)17-15-22-12-13-26(42-3)28(18-22)43-4/h7,9-10,12-14,16,18-21,25,27,29-31H,6,8,11,15,17H2,1-5H3,(H,36,39)(H,37,40)/t20-,21+,25-,27+,29-,30+,31+,35+/m1/s1
• InChIKey: HRGKCTYOEUMZQC-ZJBDPMCQSA-N
• XLogP: 4.70
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.81
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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?

The IUPAC name of (1S,2R,5R,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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 99750764) is (1S,2R,5R,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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.

What is the SMILES notation for (1S,2R,5R,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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?

The canonical SMILES for (1S,2R,5R,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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 is COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cccc(SC)c4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1OC.

What is the InChIKey of (1S,2R,5R,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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?

The InChIKey is HRGKCTYOEUMZQC-ZJBDPMCQSA-N. The full InChI is InChI=1S/C35H43N3O6S/c1-20-8-6-11-25(21(20)2)37-33(40)31-35-16-14-27(44-35)29(32(39)36-23-9-7-10-24(19-23)45-5)30(35)34(41)38(31)17-15-22-12-13-26(42-3)28(18-22)43-4/h7,9-10,12-14,16,18-21,25,27,29-31H,6,8,11,15,17H2,1-5H3,(H,36,39)(H,37,40)/t20-,21+,25-,27+,29-,30+,31+,35+/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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?

(1S,2R,5R,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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 has a molecular weight of 633.81 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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 is sourced from PubChem (CID 99750764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).