N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide

C33H58N4O6 — CID 139699253

About N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide

N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide (PubChem CID 139699253) has the molecular formula C33H58N4O6 and a molecular weight of 606.85 g/mol. Its IUPAC name is N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide
• PubChem CID: 139699253
• Molecular Formula: C33H58N4O6
• Molecular Weight: 606.85 g/mol
• Exact Mass: 606.44
• IUPAC Name: N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide
• SMILES: COCCCCCOc1ccccc1C(=O)NCC(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C)C(C)C
• InChI: InChI=1S/C33H58N4O6/c1-24(2)26(23-36-32(39)27-11-7-8-12-31(27)43-18-10-6-9-17-41-5)21-29(34)30(38)22-28(25(3)4)33(40)35-13-14-37-15-19-42-20-16-37/h7-8,11-12,24-26,28-30,38H,6,9-10,13-23,34H2,1-5H3,(H,35,40)(H,36,39)/t26?,28-,29-,30-/m0/s1
• InChIKey: RBXCZEPHNHGPPH-MMEARPQQSA-N
• XLogP: 3.07
• TPSA: 135.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.85
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide?

The IUPAC name of N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide (CID 139699253) is N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide.

What is the SMILES notation for N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide?

The canonical SMILES for N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide is COCCCCCOc1ccccc1C(=O)NCC(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C)C(C)C.

What is the InChIKey of N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide?

The InChIKey is RBXCZEPHNHGPPH-MMEARPQQSA-N. The full InChI is InChI=1S/C33H58N4O6/c1-24(2)26(23-36-32(39)27-11-7-8-12-31(27)43-18-10-6-9-17-41-5)21-29(34)30(38)22-28(25(3)4)33(40)35-13-14-37-15-19-42-20-16-37/h7-8,11-12,24-26,28-30,38H,6,9-10,13-23,34H2,1-5H3,(H,35,40)(H,36,39)/t26?,28-,29-,30-/m0/s1.

What are the key properties of N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide?

N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide has a molecular weight of 606.85 g/mol, XLogP of 3.07, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide is sourced from PubChem (CID 139699253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).