methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate

C30H36N4O5 — CID 59417153

About methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate

methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate (PubChem CID 59417153) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
• PubChem CID: 59417153
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)CN(C)C)NC(=O)c1ccc(C#C/C=C/c2ccc(CN3CCOCC3)cc2)cc1
• InChI: InChI=1S/C30H36N4O5/c1-33(2)22-28(35)31-20-27(30(37)38-3)32-29(36)26-14-12-24(13-15-26)7-5-4-6-23-8-10-25(11-9-23)21-34-16-18-39-19-17-34/h4,6,8-15,27H,16-22H2,1-3H3,(H,31,35)(H,32,36)/b6-4+/t27-/m0/s1
• InChIKey: BTTYPKNTOHLDJY-BYTZSHDISA-N
• XLogP: 1.53
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate (CID 59417153) is methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate is COC(=O)[C@H](CNC(=O)CN(C)C)NC(=O)c1ccc(C#C/C=C/c2ccc(CN3CCOCC3)cc2)cc1.

What is the InChIKey of methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate?

The InChIKey is BTTYPKNTOHLDJY-BYTZSHDISA-N. The full InChI is InChI=1S/C30H36N4O5/c1-33(2)22-28(35)31-20-27(30(37)38-3)32-29(36)26-14-12-24(13-15-26)7-5-4-6-23-8-10-25(11-9-23)21-34-16-18-39-19-17-34/h4,6,8-15,27H,16-22H2,1-3H3,(H,31,35)(H,32,36)/b6-4+/t27-/m0/s1.

What are the key properties of methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate?

methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate has a molecular weight of 532.64 g/mol, XLogP of 1.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate is sourced from PubChem (CID 59417153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).