ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate

C26H31ClFN5O4 — CID 129147696

About ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate

ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate (PubChem CID 129147696) has the molecular formula C26H31ClFN5O4 and a molecular weight of 532.02 g/mol. Its IUPAC name is ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate.

Molecular Properties

• Compound Name: ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate
• PubChem CID: 129147696
• Molecular Formula: C26H31ClFN5O4
• Molecular Weight: 532.02 g/mol
• Exact Mass: 531.20
• IUPAC Name: ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate
• SMILES: CCOC(=O)C(CNCCOC)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1
• InChI: InChI=1S/C26H31ClFN5O4/c1-3-37-26(35)19(15-29-10-11-36-2)13-21(31-25(34)24-16-30-33-32-24)12-17-4-6-18(7-5-17)22-14-20(27)8-9-23(22)28/h4-9,14,16,19,21,29H,3,10-13,15H2,1-2H3,(H,31,34)(H,30,32,33)/t19?,21-/m1/s1
• InChIKey: KGPFLXDKVJAIGI-VGAJERRHSA-N
• XLogP: 3.41
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.02
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate?

The IUPAC name of ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate (CID 129147696) is ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate.

What is the SMILES notation for ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate?

The canonical SMILES for ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate is CCOC(=O)C(CNCCOC)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1.

What is the InChIKey of ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate?

The InChIKey is KGPFLXDKVJAIGI-VGAJERRHSA-N. The full InChI is InChI=1S/C26H31ClFN5O4/c1-3-37-26(35)19(15-29-10-11-36-2)13-21(31-25(34)24-16-30-33-32-24)12-17-4-6-18(7-5-17)22-14-20(27)8-9-23(22)28/h4-9,14,16,19,21,29H,3,10-13,15H2,1-2H3,(H,31,34)(H,30,32,33)/t19?,21-/m1/s1.

What are the key properties of ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate?

ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate has a molecular weight of 532.02 g/mol, XLogP of 3.41, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate is sourced from PubChem (CID 129147696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).