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

C24H43ClN4O5 — CID 68623087

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

N-[(2S,4S,5S)-4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride (PubChem CID 68623087) has the molecular formula C24H43ClN4O5 and a molecular weight of 503.08 g/mol. Its IUPAC name is N-[(2S,4S,5S)-4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S,4S,5S)-4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
• PubChem CID: 68623087
• Molecular Formula: C24H43ClN4O5
• Molecular Weight: 503.08 g/mol
• Exact Mass: 502.29
• IUPAC Name: N-[(2S,4S,5S)-4-amino-6-(dimethylcarbamoylamino)-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)N(C)C)C(C)C.Cl
• InChI: InChI=1S/C24H42N4O5.ClH/c1-17(2)18(14-20(25)21(29)16-27-24(31)28(3)4)15-26-23(30)19-10-6-7-11-22(19)33-13-9-8-12-32-5;/h6-7,10-11,17-18,20-21,29H,8-9,12-16,25H2,1-5H3,(H,26,30)(H,27,31);1H/t18-,20+,21+;/m1./s1
• InChIKey: DVASBDVMPJNNHE-YAFGAGFVSA-N
• XLogP: 2.27
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.08
LogP ≤ 5	2.27
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-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride?

The IUPAC name of N-[(2S,4S,5S)-4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride (CID 68623087) is N-[(2S,4S,5S)-4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride.

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

The canonical SMILES for N-[(2S,4S,5S)-4-amino-6-(dimethylcarbamoylamino)-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)N(C)C)C(C)C.Cl.

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

The InChIKey is DVASBDVMPJNNHE-YAFGAGFVSA-N. The full InChI is InChI=1S/C24H42N4O5.ClH/c1-17(2)18(14-20(25)21(29)16-27-24(31)28(3)4)15-26-23(30)19-10-6-7-11-22(19)33-13-9-8-12-32-5;/h6-7,10-11,17-18,20-21,29H,8-9,12-16,25H2,1-5H3,(H,26,30)(H,27,31);1H/t18-,20+,21+;/m1./s1.

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

N-[(2S,4S,5S)-4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride has a molecular weight of 503.08 g/mol, XLogP of 2.27, 15 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-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride is sourced from PubChem (CID 68623087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).