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

C38H50N4O4 — CID 99751111

About (1S,2R,5R,6S,7S)-3-[3-[benzyl(methyl)amino]propyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-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-[3-[benzyl(methyl)amino]propyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-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 99751111) has the molecular formula C38H50N4O4 and a molecular weight of 626.84 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-[3-[benzyl(methyl)amino]propyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-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-[3-[benzyl(methyl)amino]propyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-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: 99751111
• Molecular Formula: C38H50N4O4
• Molecular Weight: 626.84 g/mol
• Exact Mass: 626.38
• IUPAC Name: (1S,2R,5R,6S,7S)-3-[3-[benzyl(methyl)amino]propyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-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(CCCN(C)Cc2ccccc2)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1
• InChI: InChI=1S/C38H50N4O4/c1-24(2)28-15-17-29(18-16-28)39-35(43)32-31-19-20-38(46-31)33(32)37(45)42(22-10-21-41(5)23-27-12-7-6-8-13-27)34(38)36(44)40-30-14-9-11-25(3)26(30)4/h6-8,12-13,15-20,24-26,30-34H,9-11,14,21-23H2,1-5H3,(H,39,43)(H,40,44)/t25-,26+,30-,31+,32-,33+,34+,38+/m1/s1
• InChIKey: JLYAYTLIAJIHCI-NSNJDDHKSA-N
• XLogP: 5.36
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.84
LogP ≤ 5	5.36
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-[3-[benzyl(methyl)amino]propyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-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-[3-[benzyl(methyl)amino]propyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99751111) is (1S,2R,5R,6S,7S)-3-[3-[benzyl(methyl)amino]propyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-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-[3-[benzyl(methyl)amino]propyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-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-[3-[benzyl(methyl)amino]propyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-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(CCCN(C)Cc2ccccc2)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1.

What is the InChIKey of (1S,2R,5R,6S,7S)-3-[3-[benzyl(methyl)amino]propyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-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 JLYAYTLIAJIHCI-NSNJDDHKSA-N. The full InChI is InChI=1S/C38H50N4O4/c1-24(2)28-15-17-29(18-16-28)39-35(43)32-31-19-20-38(46-31)33(32)37(45)42(22-10-21-41(5)23-27-12-7-6-8-13-27)34(38)36(44)40-30-14-9-11-25(3)26(30)4/h6-8,12-13,15-20,24-26,30-34H,9-11,14,21-23H2,1-5H3,(H,39,43)(H,40,44)/t25-,26+,30-,31+,32-,33+,34+,38+/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S)-3-[3-[benzyl(methyl)amino]propyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-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-[3-[benzyl(methyl)amino]propyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-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 626.84 g/mol, XLogP of 5.36, 11 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-[3-[benzyl(methyl)amino]propyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-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 99751111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).