N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride

C29H42ClF2N3O5 — CID 68623780

About N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride

N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride (PubChem CID 68623780) has the molecular formula C29H42ClF2N3O5 and a molecular weight of 586.12 g/mol. Its IUPAC name is N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
• PubChem CID: 68623780
• Molecular Formula: C29H42ClF2N3O5
• Molecular Weight: 586.12 g/mol
• Exact Mass: 585.28
• IUPAC Name: N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
• SMILES: COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C(F)(F)c1ccccc1)C(C)C.Cl
• InChI: InChI=1S/C29H41F2N3O5.ClH/c1-20(2)21(18-33-27(36)23-13-7-8-14-26(23)39-16-10-9-15-38-3)17-24(32)25(35)19-34-28(37)29(30,31)22-11-5-4-6-12-22;/h4-8,11-14,20-21,24-25,35H,9-10,15-19,32H2,1-3H3,(H,33,36)(H,34,37);1H/t21-,24+,25+;/m1./s1
• InChIKey: SJMIZTJNXQYVQM-LKNBRFLFSA-N
• XLogP: 3.90
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.12
LogP ≤ 5	3.90
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-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

The IUPAC name of N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride (CID 68623780) is N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride.

What is the SMILES notation for N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

The canonical SMILES for N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride is COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C(F)(F)c1ccccc1)C(C)C.Cl.

What is the InChIKey of N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

The InChIKey is SJMIZTJNXQYVQM-LKNBRFLFSA-N. The full InChI is InChI=1S/C29H41F2N3O5.ClH/c1-20(2)21(18-33-27(36)23-13-7-8-14-26(23)39-16-10-9-15-38-3)17-24(32)25(35)19-34-28(37)29(30,31)22-11-5-4-6-12-22;/h4-8,11-14,20-21,24-25,35H,9-10,15-19,32H2,1-3H3,(H,33,36)(H,34,37);1H/t21-,24+,25+;/m1./s1.

What are the key properties of N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride has a molecular weight of 586.12 g/mol, XLogP of 3.90, 17 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-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride is sourced from PubChem (CID 68623780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).