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

C30H41N3O4 — CID 129435043

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

(1S,2R,5R,6S,7S)-3-tert-butyl-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435043) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-tert-butyl-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-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-tert-butyl-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129435043
• Molecular Formula: C30H41N3O4
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.31
• IUPAC Name: (1S,2R,5R,6S,7S)-3-tert-butyl-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C(C)(C)C)[C@H]4C(=O)N[C@@H]2CCCC[C@H]2C)cc1
• InChI: InChI=1S/C30H41N3O4/c1-17(2)19-11-13-20(14-12-19)31-26(34)23-22-15-16-30(37-22)24(23)28(36)33(29(4,5)6)25(30)27(35)32-21-10-8-7-9-18(21)3/h11-18,21-25H,7-10H2,1-6H3,(H,31,34)(H,32,35)/t18-,21-,22+,23-,24+,25+,30+/m1/s1
• InChIKey: AVPXTGZFFADZEO-SIKCSZSXSA-N
• XLogP: 4.39
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.39
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,5R,6S,7S)-3-tert-butyl-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-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-tert-butyl-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435043) is (1S,2R,5R,6S,7S)-3-tert-butyl-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-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-tert-butyl-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-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-tert-butyl-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C(C)(C)C)[C@H]4C(=O)N[C@@H]2CCCC[C@H]2C)cc1.

What is the InChIKey of (1S,2R,5R,6S,7S)-3-tert-butyl-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is AVPXTGZFFADZEO-SIKCSZSXSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-17(2)19-11-13-20(14-12-19)31-26(34)23-22-15-16-30(37-22)24(23)28(36)33(29(4,5)6)25(30)27(35)32-21-10-8-7-9-18(21)3/h11-18,21-25H,7-10H2,1-6H3,(H,31,34)(H,32,35)/t18-,21-,22+,23-,24+,25+,30+/m1/s1.

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

(1S,2R,5R,6S,7S)-3-tert-butyl-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-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 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-3-tert-butyl-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).