(E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide

C42H50N4O3 — CID 59057205

About (E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide

(E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide (PubChem CID 59057205) has the molecular formula C42H50N4O3 and a molecular weight of 658.89 g/mol. Its IUPAC name is (E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide
• PubChem CID: 59057205
• Molecular Formula: C42H50N4O3
• Molecular Weight: 658.89 g/mol
• Exact Mass: 658.39
• IUPAC Name: (E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide
• SMILES: C/C(=C\C(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1)CC(C)(C)N
• InChI: InChI=1S/C42H50N4O3/c1-31(30-42(2,3)43)27-39(47)45(4)38(29-34-21-23-36(24-22-34)35-19-13-8-14-20-35)41(49)46(5)37(28-33-17-11-7-12-18-33)40(48)44-26-25-32-15-9-6-10-16-32/h6-24,27,37-38H,25-26,28-30,43H2,1-5H3,(H,44,48)/b31-27+/t37-,38-/m1/s1
• InChIKey: DDRWSPBYUUBXCR-KVZIAGHXSA-N
• XLogP: 6.23
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.89
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide?

The IUPAC name of (E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide (CID 59057205) is (E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide.

What is the SMILES notation for (E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide?

The canonical SMILES for (E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide is C/C(=C\C(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1)CC(C)(C)N.

What is the InChIKey of (E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide?

The InChIKey is DDRWSPBYUUBXCR-KVZIAGHXSA-N. The full InChI is InChI=1S/C42H50N4O3/c1-31(30-42(2,3)43)27-39(47)45(4)38(29-34-21-23-36(24-22-34)35-19-13-8-14-20-35)41(49)46(5)37(28-33-17-11-7-12-18-33)40(48)44-26-25-32-15-9-6-10-16-32/h6-24,27,37-38H,25-26,28-30,43H2,1-5H3,(H,44,48)/b31-27+/t37-,38-/m1/s1.

What are the key properties of (E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide?

(E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide has a molecular weight of 658.89 g/mol, XLogP of 6.23, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N,3,5-trimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide is sourced from PubChem (CID 59057205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).