tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate

C34H44FN3O6 — CID 86756361

About tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate

tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate (PubChem CID 86756361) has the molecular formula C34H44FN3O6 and a molecular weight of 609.74 g/mol. Its IUPAC name is tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate
• PubChem CID: 86756361
• Molecular Formula: C34H44FN3O6
• Molecular Weight: 609.74 g/mol
• Exact Mass: 609.32
• IUPAC Name: tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate
• SMILES: CC(C)Cc1c(C(=O)N[C@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COc2ccccc2F)C(C)C)n(C)c2ccccc12
• InChI: InChI=1S/C34H44FN3O6/c1-20(2)17-23-22-13-9-11-15-26(22)38(8)31(23)33(42)37-30(21(3)4)32(41)36-25(18-29(40)44-34(5,6)7)27(39)19-43-28-16-12-10-14-24(28)35/h9-16,20-21,25,30H,17-19H2,1-8H3,(H,36,41)(H,37,42)/t25?,30-/m0/s1
• InChIKey: NGWJVTKRTWDYRQ-QNGSWNHHSA-N
• XLogP: 5.14
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate?

The IUPAC name of tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate (CID 86756361) is tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate.

What is the SMILES notation for tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate?

The canonical SMILES for tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate is CC(C)Cc1c(C(=O)N[C@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COc2ccccc2F)C(C)C)n(C)c2ccccc12.

What is the InChIKey of tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate?

The InChIKey is NGWJVTKRTWDYRQ-QNGSWNHHSA-N. The full InChI is InChI=1S/C34H44FN3O6/c1-20(2)17-23-22-13-9-11-15-26(22)38(8)31(23)33(42)37-30(21(3)4)32(41)36-25(18-29(40)44-34(5,6)7)27(39)19-43-28-16-12-10-14-24(28)35/h9-16,20-21,25,30H,17-19H2,1-8H3,(H,36,41)(H,37,42)/t25?,30-/m0/s1.

What are the key properties of tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate?

tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate has a molecular weight of 609.74 g/mol, XLogP of 5.14, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate is sourced from PubChem (CID 86756361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).