(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hex-2-enamide

C28H33F5N4O3 — CID 59057247

About (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hex-2-enamide

(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hex-2-enamide (PubChem CID 59057247) has the molecular formula C28H33F5N4O3 and a molecular weight of 568.59 g/mol. Its IUPAC name is (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hex-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hex-2-enamide
• PubChem CID: 59057247
• Molecular Formula: C28H33F5N4O3
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.25
• IUPAC Name: (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hex-2-enamide
• SMILES: CNC(=O)[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)N(C)C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)/C=C/CC(C)(C)N
• InChI: InChI=1S/C28H33F5N4O3/c1-28(2,34)13-9-12-20(38)36(4)19(14-16-10-7-6-8-11-16)27(40)37(5)18(26(39)35-3)15-17-21(29)23(31)25(33)24(32)22(17)30/h6-12,18-19H,13-15,34H2,1-5H3,(H,35,39)/b12-9+/t18-,19-/m1/s1
• InChIKey: JILYBCBCYIIXTP-FCJQBXHQSA-N
• XLogP: 3.25
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hex-2-enamide?

The IUPAC name of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hex-2-enamide (CID 59057247) is (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hex-2-enamide.

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

The canonical SMILES for (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hex-2-enamide is CNC(=O)[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)N(C)C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)/C=C/CC(C)(C)N.

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

The InChIKey is JILYBCBCYIIXTP-FCJQBXHQSA-N. The full InChI is InChI=1S/C28H33F5N4O3/c1-28(2,34)13-9-12-20(38)36(4)19(14-16-10-7-6-8-11-16)27(40)37(5)18(26(39)35-3)15-17-21(29)23(31)25(33)24(32)22(17)30/h6-12,18-19H,13-15,34H2,1-5H3,(H,35,39)/b12-9+/t18-,19-/m1/s1.

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

(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hex-2-enamide has a molecular weight of 568.59 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hex-2-enamide is sourced from PubChem (CID 59057247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).