tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate

C35H47FN6O7 — CID 146348173

About tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate

tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate (PubChem CID 146348173) has the molecular formula C35H47FN6O7 and a molecular weight of 682.79 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate
• PubChem CID: 146348173
• Molecular Formula: C35H47FN6O7
• Molecular Weight: 682.79 g/mol
• Exact Mass: 682.35
• IUPAC Name: tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate
• SMILES: CN(C)C(=O)/C=C/CCC(OC(=O)N(C)C)C(=O)Nc1nccn(Cc2cc3cc(F)cc(CC(C)(C)C)c3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C35H47FN6O7/c1-34(2,3)20-23-18-24(36)17-22-19-25(42(28(22)23)33(47)49-35(4,5)6)21-41-16-15-37-29(31(41)45)38-30(44)26(48-32(46)40(9)10)13-11-12-14-27(43)39(7)8/h12,14-19,26H,11,13,20-21H2,1-10H3,(H,37,38,44)/b14-12+
• InChIKey: ARUYPOBZAGVNNV-WYMLVPIESA-N
• XLogP: 5.19
• TPSA: 145.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.79
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate?

The IUPAC name of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate (CID 146348173) is tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate is CN(C)C(=O)/C=C/CCC(OC(=O)N(C)C)C(=O)Nc1nccn(Cc2cc3cc(F)cc(CC(C)(C)C)c3n2C(=O)OC(C)(C)C)c1=O.

What is the InChIKey of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate?

The InChIKey is ARUYPOBZAGVNNV-WYMLVPIESA-N. The full InChI is InChI=1S/C35H47FN6O7/c1-34(2,3)20-23-18-24(36)17-22-19-25(42(28(22)23)33(47)49-35(4,5)6)21-41-16-15-37-29(31(41)45)38-30(44)26(48-32(46)40(9)10)13-11-12-14-27(43)39(7)8/h12,14-19,26H,11,13,20-21H2,1-10H3,(H,37,38,44)/b14-12+.

What are the key properties of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate?

tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate has a molecular weight of 682.79 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 146348173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).