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

C30H37FN6O7 — CID 146347974

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

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoroindole-1-carboxylate (PubChem CID 146347974) has the molecular formula C30H37FN6O7 and a molecular weight of 612.66 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoroindole-1-carboxylate
• PubChem CID: 146347974
• Molecular Formula: C30H37FN6O7
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.27
• IUPAC Name: tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoroindole-1-carboxylate
• SMILES: CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1nccn(Cc2cc3cc(F)ccc3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C30H37FN6O7/c1-30(2,3)44-29(42)37-21(17-19-16-20(31)12-13-22(19)37)18-36-15-14-32-25(27(36)40)33-26(39)23(43-28(41)35(6)7)10-8-9-11-24(38)34(4)5/h9,11-17,23H,8,10,18H2,1-7H3,(H,32,33,39)/b11-9+/t23-/m0/s1
• InChIKey: SRZMSUGBCRXFBG-NMXNWIABSA-N
• XLogP: 3.60
• TPSA: 145.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	3.60
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,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoroindole-1-carboxylate?

The IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoroindole-1-carboxylate (CID 146347974) is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoroindole-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoroindole-1-carboxylate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1nccn(Cc2cc3cc(F)ccc3n2C(=O)OC(C)(C)C)c1=O.

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

The InChIKey is SRZMSUGBCRXFBG-NMXNWIABSA-N. The full InChI is InChI=1S/C30H37FN6O7/c1-30(2,3)44-29(42)37-21(17-19-16-20(31)12-13-22(19)37)18-36-15-14-32-25(27(36)40)33-26(39)23(43-28(41)35(6)7)10-8-9-11-24(38)34(4)5/h9,11-17,23H,8,10,18H2,1-7H3,(H,32,33,39)/b11-9+/t23-/m0/s1.

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

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoroindole-1-carboxylate has a molecular weight of 612.66 g/mol, XLogP of 3.60, 9 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,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 146347974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).