(2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide

C42H44F3N5O3 — CID 67385422

About (2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide

(2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide (PubChem CID 67385422) has the molecular formula C42H44F3N5O3 and a molecular weight of 723.84 g/mol. Its IUPAC name is (2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide
• PubChem CID: 67385422
• Molecular Formula: C42H44F3N5O3
• Molecular Weight: 723.84 g/mol
• Exact Mass: 723.34
• IUPAC Name: (2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide
• SMILES: CN(CCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)Cc1cccc(C#N)c1
• InChI: InChI=1S/C42H44F3N5O3/c1-47(30-36-10-6-9-35(27-36)29-46)21-22-48(2)41(52)39(28-33-7-4-3-5-8-33)50(31-34-13-18-38(19-14-34)49-23-25-53-26-24-49)40(51)20-15-32-11-16-37(17-12-32)42(43,44)45/h3-20,27,39H,21-26,28,30-31H2,1-2H3/b20-15+/t39-/m0/s1
• InChIKey: BWGXRKLYDMVOAQ-QEZJFBKASA-N
• XLogP: 6.66
• TPSA: 80.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.84
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide (CID 67385422) is (2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide is CN(CCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)Cc1cccc(C#N)c1.

What is the InChIKey of (2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?

The InChIKey is BWGXRKLYDMVOAQ-QEZJFBKASA-N. The full InChI is InChI=1S/C42H44F3N5O3/c1-47(30-36-10-6-9-35(27-36)29-46)21-22-48(2)41(52)39(28-33-7-4-3-5-8-33)50(31-34-13-18-38(19-14-34)49-23-25-53-26-24-49)40(51)20-15-32-11-16-37(17-12-32)42(43,44)45/h3-20,27,39H,21-26,28,30-31H2,1-2H3/b20-15+/t39-/m0/s1.

What are the key properties of (2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?

(2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide has a molecular weight of 723.84 g/mol, XLogP of 6.66, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 67385422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).