tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate

C40H46F3N5O9 — CID 146363750

About tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate

tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate (PubChem CID 146363750) has the molecular formula C40H46F3N5O9 and a molecular weight of 797.83 g/mol. Its IUPAC name is tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
• PubChem CID: 146363750
• Molecular Formula: C40H46F3N5O9
• Molecular Weight: 797.83 g/mol
• Exact Mass: 797.32
• IUPAC Name: tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
• SMILES: COCCN(C)C(=O)O[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C40H46F3N5O9/c1-40(2,3)57-39(53)48-29(20-26-19-28(42)22-33(35(26)48)55-24-25-14-15-27(41)21-30(25)43)23-47-16-10-11-31(37(47)51)44-36(50)32(12-8-9-13-34(49)45(4)5)56-38(52)46(6)17-18-54-7/h9-11,13-16,19-22,32H,8,12,17-18,23-24H2,1-7H3,(H,44,50)/b13-9+/t32-/m0/s1
• InChIKey: LYROWAAVGPKTCA-JBVJNPJHSA-N
• XLogP: 6.08
• TPSA: 150.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.83
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?

The IUPAC name of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate (CID 146363750) is tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?

The canonical SMILES for tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate is COCCN(C)C(=O)O[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3n2C(=O)OC(C)(C)C)c1=O.

What is the InChIKey of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?

The InChIKey is LYROWAAVGPKTCA-JBVJNPJHSA-N. The full InChI is InChI=1S/C40H46F3N5O9/c1-40(2,3)57-39(53)48-29(20-26-19-28(42)22-33(35(26)48)55-24-25-14-15-27(41)21-30(25)43)23-47-16-10-11-31(37(47)51)44-36(50)32(12-8-9-13-34(49)45(4)5)56-38(52)46(6)17-18-54-7/h9-11,13-16,19-22,32H,8,12,17-18,23-24H2,1-7H3,(H,44,50)/b13-9+/t32-/m0/s1.

What are the key properties of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?

tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate has a molecular weight of 797.83 g/mol, XLogP of 6.08, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 146363750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).