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

C31H35N3O5S — CID 98181360

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

(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98181360) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-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,6R,7S)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98181360
• Molecular Formula: C31H35N3O5S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.23
• IUPAC Name: (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1cccc(CN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(SC)c4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C31H35N3O5S/c1-38-22-12-6-8-19(16-22)18-34-27(29(36)32-20-9-4-3-5-10-20)31-15-14-24(39-31)25(26(31)30(34)37)28(35)33-21-11-7-13-23(17-21)40-2/h6-8,11-17,20,24-27H,3-5,9-10,18H2,1-2H3,(H,32,36)(H,33,35)/t24-,25-,26-,27-,31-/m0/s1
• InChIKey: GYEPXJVNOVWZDC-IEOQJQNDSA-N
• XLogP: 4.16
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-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,6R,7S)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98181360) is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-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,6R,7S)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-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,6R,7S)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(CN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(SC)c4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)c1.

What is the InChIKey of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is GYEPXJVNOVWZDC-IEOQJQNDSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-38-22-12-6-8-19(16-22)18-34-27(29(36)32-20-9-4-3-5-10-20)31-15-14-24(39-31)25(26(31)30(34)37)28(35)33-21-11-7-13-23(17-21)40-2/h6-8,11-17,20,24-27H,3-5,9-10,18H2,1-2H3,(H,32,36)(H,33,35)/t24-,25-,26-,27-,31-/m0/s1.

What are the key properties of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-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 561.70 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-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 98181360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).