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

C35H43N3O5 — CID 98111149

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

(1R,2S,5R,6S,7S)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98111149) has the molecular formula C35H43N3O5 and a molecular weight of 585.75 g/mol. Its IUPAC name is (1R,2S,5R,6S,7S)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2S,5R,6S,7S)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98111149
• Molecular Formula: C35H43N3O5
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.32
• IUPAC Name: (1R,2S,5R,6S,7S)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1ccc(CNC(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C5CCCCC5)cc4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)cc1
• InChI: InChI=1S/C35H43N3O5/c1-33(2,3)37-31(40)29-35-20-19-34(4,43-35)27(30(39)36-21-22-11-17-26(42-5)18-12-22)28(35)32(41)38(29)25-15-13-24(14-16-25)23-9-7-6-8-10-23/h11-20,23,27-29H,6-10,21H2,1-5H3,(H,36,39)(H,37,40)/t27-,28+,29-,34+,35-/m1/s1
• InChIKey: BLOGBZGRJNUCIB-RFGOOSCTSA-N
• XLogP: 5.02
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,2S,5R,6S,7S)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98111149) is (1R,2S,5R,6S,7S)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1R,2S,5R,6S,7S)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1R,2S,5R,6S,7S)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(CNC(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C5CCCCC5)cc4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)cc1.

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

The InChIKey is BLOGBZGRJNUCIB-RFGOOSCTSA-N. The full InChI is InChI=1S/C35H43N3O5/c1-33(2,3)37-31(40)29-35-20-19-34(4,43-35)27(30(39)36-21-22-11-17-26(42-5)18-12-22)28(35)32(41)38(29)25-15-13-24(14-16-25)23-9-7-6-8-10-23/h11-20,23,27-29H,6-10,21H2,1-5H3,(H,36,39)(H,37,40)/t27-,28+,29-,34+,35-/m1/s1.

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

(1R,2S,5R,6S,7S)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 585.75 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R,6S,7S)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98111149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).