(1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-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

C34H48N4O4 — CID 129436347

About (1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-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

(1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-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 129436347) has the molecular formula C34H48N4O4 and a molecular weight of 576.78 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-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: (1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-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: 129436347
• Molecular Formula: C34H48N4O4
• Molecular Weight: 576.78 g/mol
• Exact Mass: 576.37
• IUPAC Name: (1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-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: Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCN2CCCCCC2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1C
• InChI: InChI=1S/C34H48N4O4/c1-21-12-13-25(20-23(21)3)35-31(39)28-27-14-15-34(42-27)29(28)33(41)38(19-18-37-16-7-5-6-8-17-37)30(34)32(40)36-26-11-9-10-22(2)24(26)4/h12-15,20,22,24,26-30H,5-11,16-19H2,1-4H3,(H,35,39)(H,36,40)/t22-,24+,26+,27-,28+,29-,30-,34-/m0/s1
• InChIKey: OBUKSEKJBYMKAX-UHJPUYRMSA-N
• XLogP: 4.21
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.78
LogP ≤ 5	4.21
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 (1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-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 (1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-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 129436347) is (1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-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 (1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-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 (1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-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 Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCN2CCCCCC2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1C.

What is the InChIKey of (1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-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 OBUKSEKJBYMKAX-UHJPUYRMSA-N. The full InChI is InChI=1S/C34H48N4O4/c1-21-12-13-25(20-23(21)3)35-31(39)28-27-14-15-34(42-27)29(28)33(41)38(19-18-37-16-7-5-6-8-17-37)30(34)32(40)36-26-11-9-10-22(2)24(26)4/h12-15,20,22,24,26-30H,5-11,16-19H2,1-4H3,(H,35,39)(H,36,40)/t22-,24+,26+,27-,28+,29-,30-,34-/m0/s1.

What are the key properties of (1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-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?

(1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-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 576.78 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-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 129436347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).