(E)-5-amino-N,3,5-trimethyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide

C41H55N5O3 — CID 20827458

About (E)-5-amino-N,3,5-trimethyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide

(E)-5-amino-N,3,5-trimethyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide (PubChem CID 20827458) has the molecular formula C41H55N5O3 and a molecular weight of 665.92 g/mol. Its IUPAC name is (E)-5-amino-N,3,5-trimethyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-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-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide
• PubChem CID: 20827458
• Molecular Formula: C41H55N5O3
• Molecular Weight: 665.92 g/mol
• Exact Mass: 665.43
• IUPAC Name: (E)-5-amino-N,3,5-trimethyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide
• SMILES: C/C(=C\C(=O)N(C)C(Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)C(Cc1ccccc1)C(=O)NCCC1CCCN1C)CC(C)(C)N
• InChI: InChI=1S/C41H55N5O3/c1-30(29-41(2,3)42)26-38(47)45(5)37(28-32-19-21-34(22-20-32)33-16-11-8-12-17-33)40(49)46(6)36(27-31-14-9-7-10-15-31)39(48)43-24-23-35-18-13-25-44(35)4/h7-12,14-17,19-22,26,35-37H,13,18,23-25,27-29,42H2,1-6H3,(H,43,48)/b30-26+
• InChIKey: SEQYHIMJYHTFTD-URGPHPNLSA-N
• XLogP: 5.47
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.92
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-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-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide (CID 20827458) is (E)-5-amino-N,3,5-trimethyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-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-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-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-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide is C/C(=C\C(=O)N(C)C(Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)C(Cc1ccccc1)C(=O)NCCC1CCCN1C)CC(C)(C)N.

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

The InChIKey is SEQYHIMJYHTFTD-URGPHPNLSA-N. The full InChI is InChI=1S/C41H55N5O3/c1-30(29-41(2,3)42)26-38(47)45(5)37(28-32-19-21-34(22-20-32)33-16-11-8-12-17-33)40(49)46(6)36(27-31-14-9-7-10-15-31)39(48)43-24-23-35-18-13-25-44(35)4/h7-12,14-17,19-22,26,35-37H,13,18,23-25,27-29,42H2,1-6H3,(H,43,48)/b30-26+.

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

(E)-5-amino-N,3,5-trimethyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide has a molecular weight of 665.92 g/mol, XLogP of 5.47, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N,3,5-trimethyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide is sourced from PubChem (CID 20827458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).