N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide

C27H42F3N3O5 — CID 68623876

About N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide

N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide (PubChem CID 68623876) has the molecular formula C27H42F3N3O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide
• PubChem CID: 68623876
• Molecular Formula: C27H42F3N3O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.31
• IUPAC Name: N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide
• SMILES: COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C1(C(F)(F)F)CCC1)C(C)C
• InChI: InChI=1S/C27H42F3N3O5/c1-18(2)19(15-21(31)22(34)17-33-25(36)26(11-8-12-26)27(28,29)30)16-32-24(35)20-9-4-5-10-23(20)38-14-7-6-13-37-3/h4-5,9-10,18-19,21-22,34H,6-8,11-17,31H2,1-3H3,(H,32,35)(H,33,36)/t19-,21+,22+/m1/s1
• InChIKey: DHZMNNIFVDXQHB-HJNYFJLDSA-N
• XLogP: 3.42
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide?

The IUPAC name of N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide (CID 68623876) is N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide.

What is the SMILES notation for N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide?

The canonical SMILES for N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide is COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C1(C(F)(F)F)CCC1)C(C)C.

What is the InChIKey of N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide?

The InChIKey is DHZMNNIFVDXQHB-HJNYFJLDSA-N. The full InChI is InChI=1S/C27H42F3N3O5/c1-18(2)19(15-21(31)22(34)17-33-25(36)26(11-8-12-26)27(28,29)30)16-32-24(35)20-9-4-5-10-23(20)38-14-7-6-13-37-3/h4-5,9-10,18-19,21-22,34H,6-8,11-17,31H2,1-3H3,(H,32,35)(H,33,36)/t19-,21+,22+/m1/s1.

What are the key properties of N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide?

N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide has a molecular weight of 545.64 g/mol, XLogP of 3.42, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide is sourced from PubChem (CID 68623876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).