N-[(2S,4S,5S)-4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide

C28H50N4O5 — CID 68624237

About N-[(2S,4S,5S)-4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide

N-[(2S,4S,5S)-4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide (PubChem CID 68624237) has the molecular formula C28H50N4O5 and a molecular weight of 522.73 g/mol. Its IUPAC name is N-[(2S,4S,5S)-4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2S,4S,5S)-4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
• PubChem CID: 68624237
• Molecular Formula: C28H50N4O5
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.38
• IUPAC Name: N-[(2S,4S,5S)-4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
• SMILES: CNCCC(C)(C)C(=O)NC[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCCOC)C(C)C
• InChI: InChI=1S/C28H50N4O5/c1-20(2)21(17-23(29)24(33)19-32-27(35)28(3,4)13-14-30-5)18-31-26(34)22-11-7-8-12-25(22)37-16-10-9-15-36-6/h7-8,11-12,20-21,23-24,30,33H,9-10,13-19,29H2,1-6H3,(H,31,34)(H,32,35)/t21-,23+,24+/m1/s1
• InChIKey: GQZTWNHMCFLSIG-NHTMILBNSA-N
• XLogP: 2.32
• TPSA: 134.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	5
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 N-[(2S,4S,5S)-4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?

The IUPAC name of N-[(2S,4S,5S)-4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide (CID 68624237) is N-[(2S,4S,5S)-4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide.

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

The canonical SMILES for N-[(2S,4S,5S)-4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide is CNCCC(C)(C)C(=O)NC[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCCOC)C(C)C.

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

The InChIKey is GQZTWNHMCFLSIG-NHTMILBNSA-N. The full InChI is InChI=1S/C28H50N4O5/c1-20(2)21(17-23(29)24(33)19-32-27(35)28(3,4)13-14-30-5)18-31-26(34)22-11-7-8-12-25(22)37-16-10-9-15-36-6/h7-8,11-12,20-21,23-24,30,33H,9-10,13-19,29H2,1-6H3,(H,31,34)(H,32,35)/t21-,23+,24+/m1/s1.

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

N-[(2S,4S,5S)-4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide has a molecular weight of 522.73 g/mol, XLogP of 2.32, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4S,5S)-4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide is sourced from PubChem (CID 68624237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).