methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate

C24H34FN3O6 — CID 139416028

About methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate

methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate (PubChem CID 139416028) has the molecular formula C24H34FN3O6 and a molecular weight of 479.55 g/mol. Its IUPAC name is methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate.

Molecular Properties

• Compound Name: methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate
• PubChem CID: 139416028
• Molecular Formula: C24H34FN3O6
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.24
• IUPAC Name: methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate
• SMILES: CCC(C)C(NC(=O)COCCF)C(=O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](C(=O)OC)C3
• InChI: InChI=1S/C24H34FN3O6/c1-4-14(2)21(27-19(30)13-34-10-8-25)23(31)26-17-6-5-15-7-9-28-12-16(24(32)33-3)11-18(29)20(17)22(15)28/h7,9,14,16-17,20-21H,4-6,8,10-13H2,1-3H3,(H,26,31)(H,27,30)/t14?,16-,17-,20?,21?/m0/s1
• InChIKey: BTMMSWNLYJMELV-TYEODDBKSA-N
• XLogP: 1.28
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate?

The IUPAC name of methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate (CID 139416028) is methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate.

What is the SMILES notation for methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate?

The canonical SMILES for methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate is CCC(C)C(NC(=O)COCCF)C(=O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](C(=O)OC)C3.

What is the InChIKey of methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate?

The InChIKey is BTMMSWNLYJMELV-TYEODDBKSA-N. The full InChI is InChI=1S/C24H34FN3O6/c1-4-14(2)21(27-19(30)13-34-10-8-25)23(31)26-17-6-5-15-7-9-28-12-16(24(32)33-3)11-18(29)20(17)22(15)28/h7,9,14,16-17,20-21H,4-6,8,10-13H2,1-3H3,(H,26,31)(H,27,30)/t14?,16-,17-,20?,21?/m0/s1.

What are the key properties of methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate?

methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate has a molecular weight of 479.55 g/mol, XLogP of 1.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate is sourced from PubChem (CID 139416028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).