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

C30H41N3O4 — CID 87048884

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

(5S,7R)-3-butan-2-yl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87048884) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is (5S,7R)-3-butan-2-yl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,7R)-3-butan-2-yl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87048884
• Molecular Formula: C30H41N3O4
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.31
• IUPAC Name: (5S,7R)-3-butan-2-yl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCC(C)N1C(=O)[C@H]2C(C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C
• InChI: InChI=1S/C30H41N3O4/c1-7-19(5)33-26(28(35)32-22-10-8-9-17(3)20(22)6)30-14-13-23(37-30)24(25(30)29(33)36)27(34)31-21-12-11-16(2)18(4)15-21/h11-15,17,19-20,22-26H,7-10H2,1-6H3,(H,31,34)(H,32,35)/t17?,19?,20?,22?,23-,24?,25-,26?,30?/m1/s1
• InChIKey: VNVLKUHBSRMMSM-ACKOSKJNSA-N
• XLogP: 4.13
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-butan-2-yl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5S,7R)-3-butan-2-yl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87048884) is (5S,7R)-3-butan-2-yl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5S,7R)-3-butan-2-yl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5S,7R)-3-butan-2-yl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCC(C)N1C(=O)[C@H]2C(C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C.

What is the InChIKey of (5S,7R)-3-butan-2-yl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is VNVLKUHBSRMMSM-ACKOSKJNSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-7-19(5)33-26(28(35)32-22-10-8-9-17(3)20(22)6)30-14-13-23(37-30)24(25(30)29(33)36)27(34)31-21-12-11-16(2)18(4)15-21/h11-15,17,19-20,22-26H,7-10H2,1-6H3,(H,31,34)(H,32,35)/t17?,19?,20?,22?,23-,24?,25-,26?,30?/m1/s1.

What are the key properties of (5S,7R)-3-butan-2-yl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(5S,7R)-3-butan-2-yl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 507.68 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-3-butan-2-yl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87048884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).