(1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C34H42N4O4 — CID 99750949

About (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99750949) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99750949
• Molecular Formula: C34H42N4O4
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.32
• IUPAC Name: (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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(CCN(C)Cc2ccccc2)[C@H]4C(=O)NC2CCCCC2)cc1C
• InChI: InChI=1S/C34H42N4O4/c1-22-14-15-26(20-23(22)2)36-31(39)28-27-16-17-34(42-27)29(28)33(41)38(19-18-37(3)21-24-10-6-4-7-11-24)30(34)32(40)35-25-12-8-5-9-13-25/h4,6-7,10-11,14-17,20,25,27-30H,5,8-9,12-13,18-19,21H2,1-3H3,(H,35,40)(H,36,39)/t27-,28+,29-,30-,34-/m0/s1
• InChIKey: XVXHIOFWALNGPC-LQMPARJJSA-N
• XLogP: 3.97
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	3.97
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-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99750949) is (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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(CCN(C)Cc2ccccc2)[C@H]4C(=O)NC2CCCCC2)cc1C.

What is the InChIKey of (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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 XVXHIOFWALNGPC-LQMPARJJSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-22-14-15-26(20-23(22)2)36-31(39)28-27-16-17-34(42-27)29(28)33(41)38(19-18-37(3)21-24-10-6-4-7-11-24)30(34)32(40)35-25-12-8-5-9-13-25/h4,6-7,10-11,14-17,20,25,27-30H,5,8-9,12-13,18-19,21H2,1-3H3,(H,35,40)(H,36,39)/t27-,28+,29-,30-,34-/m0/s1.

What are the key properties of (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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 570.73 g/mol, XLogP of 3.97, 9 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-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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 99750949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).