(2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide

C32H34N4O4 — CID 67369142

About (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 67369142) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 67369142
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: COCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)C=Cc1cc(C)on1
• InChI: InChI=1S/C32H34N4O4/c1-24-21-29(34-40-24)13-14-31(37)36(23-26-9-11-27(12-10-26)28-15-17-33-18-16-28)30(22-25-7-5-4-6-8-25)32(38)35(2)19-20-39-3/h4-18,21,30H,19-20,22-23H2,1-3H3/t30-/m0/s1
• InChIKey: ZJGWTAPTBFBEKY-PMERELPUSA-N
• XLogP: 4.80
• TPSA: 88.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide (CID 67369142) is (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide is COCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)C=Cc1cc(C)on1.

What is the InChIKey of (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is ZJGWTAPTBFBEKY-PMERELPUSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-24-21-29(34-40-24)13-14-31(37)36(23-26-9-11-27(12-10-26)28-15-17-33-18-16-28)30(22-25-7-5-4-6-8-25)32(38)35(2)19-20-39-3/h4-18,21,30H,19-20,22-23H2,1-3H3/t30-/m0/s1.

What are the key properties of (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide?

(2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 538.65 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-methoxyethyl)-N-methyl-2-[3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 67369142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).