(E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

C29H35F5N4O4 — CID 20827448

About (E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 20827448) has the molecular formula C29H35F5N4O4 and a molecular weight of 598.61 g/mol. Its IUPAC name is (E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• PubChem CID: 20827448
• Molecular Formula: C29H35F5N4O4
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.26
• IUPAC Name: (E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• SMILES: CNC(=O)C(Cc1c(F)c(F)c(F)c(F)c1F)N(C)C(=O)C(Cc1ccc(OC)cc1)N(C)C(=O)/C=C/CC(C)(C)N
• InChI: InChI=1S/C29H35F5N4O4/c1-29(2,35)13-7-8-21(39)37(4)20(14-16-9-11-17(42-6)12-10-16)28(41)38(5)19(27(40)36-3)15-18-22(30)24(32)26(34)25(33)23(18)31/h7-12,19-20H,13-15,35H2,1-6H3,(H,36,40)/b8-7+
• InChIKey: JCBRVDMBCXJVSP-BQYQJAHWSA-N
• XLogP: 3.26
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The IUPAC name of (E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 20827448) is (E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

What is the SMILES notation for (E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The canonical SMILES for (E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is CNC(=O)C(Cc1c(F)c(F)c(F)c(F)c1F)N(C)C(=O)C(Cc1ccc(OC)cc1)N(C)C(=O)/C=C/CC(C)(C)N.

What is the InChIKey of (E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The InChIKey is JCBRVDMBCXJVSP-BQYQJAHWSA-N. The full InChI is InChI=1S/C29H35F5N4O4/c1-29(2,35)13-7-8-21(39)37(4)20(14-16-9-11-17(42-6)12-10-16)28(41)38(5)19(27(40)36-3)15-18-22(30)24(32)26(34)25(33)23(18)31/h7-12,19-20H,13-15,35H2,1-6H3,(H,36,40)/b8-7+.

What are the key properties of (E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

(E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 598.61 g/mol, XLogP of 3.26, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 20827448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).