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

C28H35Cl2N3O4 — CID 129437492

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

(1S,2R,5S,6S,7R)-3-butyl-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129437492) has the molecular formula C28H35Cl2N3O4 and a molecular weight of 548.51 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-3-butyl-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5S,6S,7R)-3-butyl-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129437492
• Molecular Formula: C28H35Cl2N3O4
• Molecular Weight: 548.51 g/mol
• Exact Mass: 547.20
• IUPAC Name: (1S,2R,5S,6S,7R)-3-butyl-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)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/C28H35Cl2N3O4/c1-4-5-11-33-24(26(35)32-20-8-6-7-15(2)16(20)3)28-10-9-21(37-28)22(23(28)27(33)36)25(34)31-19-13-17(29)12-18(30)14-19/h9-10,12-16,20-24H,4-8,11H2,1-3H3,(H,31,34)(H,32,35)/t15-,16-,20-,21-,22-,23-,24+,28+/m1/s1
• InChIKey: ZVQJFOWNPKWXAY-SRUHHWTDSA-N
• XLogP: 4.82
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	4.82
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 (1S,2R,5S,6S,7R)-3-butyl-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5S,6S,7R)-3-butyl-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129437492) is (1S,2R,5S,6S,7R)-3-butyl-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-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,5S,6S,7R)-3-butyl-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5S,6S,7R)-3-butyl-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)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,5S,6S,7R)-3-butyl-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is ZVQJFOWNPKWXAY-SRUHHWTDSA-N. The full InChI is InChI=1S/C28H35Cl2N3O4/c1-4-5-11-33-24(26(35)32-20-8-6-7-15(2)16(20)3)28-10-9-21(37-28)22(23(28)27(33)36)25(34)31-19-13-17(29)12-18(30)14-19/h9-10,12-16,20-24H,4-8,11H2,1-3H3,(H,31,34)(H,32,35)/t15-,16-,20-,21-,22-,23-,24+,28+/m1/s1.

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

(1S,2R,5S,6S,7R)-3-butyl-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 548.51 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6S,7R)-3-butyl-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129437492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).