methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate

C28H34BrN3O5 — CID 86643761

About methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate

methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate (PubChem CID 86643761) has the molecular formula C28H34BrN3O5 and a molecular weight of 572.50 g/mol. Its IUPAC name is methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate
• PubChem CID: 86643761
• Molecular Formula: C28H34BrN3O5
• Molecular Weight: 572.50 g/mol
• Exact Mass: 571.17
• IUPAC Name: methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)CBr)NC(=O)c1ccc(C#C/C=C/C(C)=C/C=C(\C)CN2CCOCC2)cc1
• InChI: InChI=1S/C28H34BrN3O5/c1-21(8-9-22(2)20-32-14-16-37-17-15-32)6-4-5-7-23-10-12-24(13-11-23)27(34)31-25(28(35)36-3)19-30-26(33)18-29/h4,6,8-13,25H,14-20H2,1-3H3,(H,30,33)(H,31,34)/b6-4+,21-8+,22-9+/t25-/m0/s1
• InChIKey: ZKKXMKWWCWFAPG-PIFIFWKZSA-N
• XLogP: 2.60
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.50
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate (CID 86643761) is methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate is COC(=O)[C@H](CNC(=O)CBr)NC(=O)c1ccc(C#C/C=C/C(C)=C/C=C(\C)CN2CCOCC2)cc1.

What is the InChIKey of methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate?

The InChIKey is ZKKXMKWWCWFAPG-PIFIFWKZSA-N. The full InChI is InChI=1S/C28H34BrN3O5/c1-21(8-9-22(2)20-32-14-16-37-17-15-32)6-4-5-7-23-10-12-24(13-11-23)27(34)31-25(28(35)36-3)19-30-26(33)18-29/h4,6,8-13,25H,14-20H2,1-3H3,(H,30,33)(H,31,34)/b6-4+,21-8+,22-9+/t25-/m0/s1.

What are the key properties of methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate?

methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate has a molecular weight of 572.50 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate is sourced from PubChem (CID 86643761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).