N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride

C27H51Cl2N3O4 — CID 68622634

About N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride

N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride (PubChem CID 68622634) has the molecular formula C27H51Cl2N3O4 and a molecular weight of 552.63 g/mol. Its IUPAC name is N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
• PubChem CID: 68622634
• Molecular Formula: C27H51Cl2N3O4
• Molecular Weight: 552.63 g/mol
• Exact Mass: 551.33
• IUPAC Name: N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
• SMILES: CCCC[C@H](C)NC[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCCOC)C(C)C.Cl.Cl
• InChI: InChI=1S/C27H49N3O4.2ClH/c1-6-7-12-21(4)29-19-25(31)24(28)17-22(20(2)3)18-30-27(32)23-13-8-9-14-26(23)34-16-11-10-15-33-5;;/h8-9,13-14,20-22,24-25,29,31H,6-7,10-12,15-19,28H2,1-5H3,(H,30,32);2*1H/t21-,22+,24-,25-;;/m0../s1
• InChIKey: QYYYWERTWKXYCP-JNLJUZAESA-N
• XLogP: 4.58
• TPSA: 105.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	4.58
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-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride?

The IUPAC name of N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride (CID 68622634) is N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride.

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

The canonical SMILES for N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride is CCCC[C@H](C)NC[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCCOC)C(C)C.Cl.Cl.

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

The InChIKey is QYYYWERTWKXYCP-JNLJUZAESA-N. The full InChI is InChI=1S/C27H49N3O4.2ClH/c1-6-7-12-21(4)29-19-25(31)24(28)17-22(20(2)3)18-30-27(32)23-13-8-9-14-26(23)34-16-11-10-15-33-5;;/h8-9,13-14,20-22,24-25,29,31H,6-7,10-12,15-19,28H2,1-5H3,(H,30,32);2*1H/t21-,22+,24-,25-;;/m0../s1.

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

N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride has a molecular weight of 552.63 g/mol, XLogP of 4.58, 19 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-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride is sourced from PubChem (CID 68622634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).