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

About (E)-5-amino-N,5-dimethyl-N-[1-[methyl-[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,5-dimethyl-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide (PubChem CID 20827494) has the molecular formula C41H48N4O3 and a molecular weight of 644.86 g/mol. Its IUPAC name is (E)-5-amino-N,5-dimethyl-N-[1-[methyl-[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,5-dimethyl-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide
PubChem CID	20827494
Molecular Formula	C41H48N4O3
Molecular Weight	644.86 g/mol
Exact Mass	644.37
IUPAC Name	(E)-5-amino-N,5-dimethyl-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide
SMILES	CN(C(=O)/C=C/CC(C)(C)N)C(Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)C(Cc1ccccc1)C(=O)NCCc1ccccc1
InChI	InChI=1S/C41H48N4O3/c1-41(2,42)27-14-21-38(46)44(3)37(30-33-22-24-35(25-23-33)34-19-12-7-13-20-34)40(48)45(4)36(29-32-17-10-6-11-18-32)39(47)43-28-26-31-15-8-5-9-16-31/h5-25,36-37H,26-30,42H2,1-4H3,(H,43,47)/b21-14+
InChIKey	ZNGTZFAJHMMQFT-KGENOOAVSA-N
XLogP	5.84
TPSA	95.74 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	15
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N,5-dimethyl-N-[1-[methyl-[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,5-dimethyl-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide (CID 20827494) is (E)-5-amino-N,5-dimethyl-N-[1-[methyl-[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,5-dimethyl-N-[1-[methyl-[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,5-dimethyl-N-[1-[methyl-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide is CN(C(=O)/C=C/CC(C)(C)N)C(Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)C(Cc1ccccc1)C(=O)NCCc1ccccc1.

What is the InChIKey of (E)-5-amino-N,5-dimethyl-N-[1-[methyl-[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 ZNGTZFAJHMMQFT-KGENOOAVSA-N. The full InChI is InChI=1S/C41H48N4O3/c1-41(2,42)27-14-21-38(46)44(3)37(30-33-22-24-35(25-23-33)34-19-12-7-13-20-34)40(48)45(4)36(29-32-17-10-6-11-18-32)39(47)43-28-26-31-15-8-5-9-16-31/h5-25,36-37H,26-30,42H2,1-4H3,(H,43,47)/b21-14+.

What are the key properties of (E)-5-amino-N,5-dimethyl-N-[1-[methyl-[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,5-dimethyl-N-[1-[methyl-[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 644.86 g/mol, XLogP of 5.84, 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,5-dimethyl-N-[1-[methyl-[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 20827494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).