5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane

C33H51N5O5S — CID 144819889

About 5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane

5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane (PubChem CID 144819889) has the molecular formula C33H51N5O5S and a molecular weight of 629.87 g/mol. Its IUPAC name is 5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane.

Molecular Properties

• Compound Name: 5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane
• PubChem CID: 144819889
• Molecular Formula: C33H51N5O5S
• Molecular Weight: 629.87 g/mol
• Exact Mass: 629.36
• IUPAC Name: 5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane
• SMILES: CCC(C)=CN.CNCCCCC=O.CNc1ccc(CC(NC(=O)C2CSCN2)C(=O)O)cc1.c1ccc(C2CO2)cc1
• InChI: InChI=1S/C14H19N3O3S.C8H8O.C6H13NO.C5H11N/c1-15-10-4-2-9(3-5-10)6-11(14(19)20)17-13(18)12-7-21-8-16-12;1-2-4-7(5-3-1)8-6-9-8;1-7-5-3-2-4-6-8;1-3-5(2)4-6/h2-5,11-12,15-16H,6-8H2,1H3,(H,17,18)(H,19,20);1-5,8H,6H2;6-7H,2-5H2,1H3;4H,3,6H2,1-2H3
• InChIKey: VLGMKUHYWPQKMZ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 158.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.87
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane?

The IUPAC name of 5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane (CID 144819889) is 5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane.

What is the SMILES notation for 5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane?

The canonical SMILES for 5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane is CCC(C)=CN.CNCCCCC=O.CNc1ccc(CC(NC(=O)C2CSCN2)C(=O)O)cc1.c1ccc(C2CO2)cc1.

What is the InChIKey of 5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane?

The InChIKey is VLGMKUHYWPQKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S.C8H8O.C6H13NO.C5H11N/c1-15-10-4-2-9(3-5-10)6-11(14(19)20)17-13(18)12-7-21-8-16-12;1-2-4-7(5-3-1)8-6-9-8;1-7-5-3-2-4-6-8;1-3-5(2)4-6/h2-5,11-12,15-16H,6-8H2,1H3,(H,17,18)(H,19,20);1-5,8H,6H2;6-7H,2-5H2,1H3;4H,3,6H2,1-2H3.

What are the key properties of 5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane?

5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane has a molecular weight of 629.87 g/mol, XLogP of 4.09, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane is sourced from PubChem (CID 144819889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).