(2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide

C33H33ClN4O3 — CID 46208168

About (2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide

(2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide (PubChem CID 46208168) has the molecular formula C33H33ClN4O3 and a molecular weight of 569.11 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
• PubChem CID: 46208168
• Molecular Formula: C33H33ClN4O3
• Molecular Weight: 569.11 g/mol
• Exact Mass: 568.22
• IUPAC Name: (2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
• SMILES: COCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cccnc2)cc1)C(=O)/C=C/c1ccc(Cl)nc1
• InChI: InChI=1S/C33H33ClN4O3/c1-37(19-20-41-2)33(40)30(21-25-7-4-3-5-8-25)38(32(39)17-13-26-12-16-31(34)36-22-26)24-27-10-14-28(15-11-27)29-9-6-18-35-23-29/h3-18,22-23,30H,19-21,24H2,1-2H3/b17-13+/t30-/m0/s1
• InChIKey: VMDMYJGSKRHZDG-DBPHFDSVSA-N
• XLogP: 5.56
• TPSA: 75.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.11
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide (CID 46208168) is (2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide is COCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cccnc2)cc1)C(=O)/C=C/c1ccc(Cl)nc1.

What is the InChIKey of (2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide?

The InChIKey is VMDMYJGSKRHZDG-DBPHFDSVSA-N. The full InChI is InChI=1S/C33H33ClN4O3/c1-37(19-20-41-2)33(40)30(21-25-7-4-3-5-8-25)38(32(39)17-13-26-12-16-31(34)36-22-26)24-27-10-14-28(15-11-27)29-9-6-18-35-23-29/h3-18,22-23,30H,19-21,24H2,1-2H3/b17-13+/t30-/m0/s1.

What are the key properties of (2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide?

(2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide has a molecular weight of 569.11 g/mol, XLogP of 5.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 46208168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).