(2S,4S,5S,7S)-5-amino-N-(3-amino-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

C28H49N3O6 — CID 23626269

About (2S,4S,5S,7S)-5-amino-N-(3-amino-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

(2S,4S,5S,7S)-5-amino-N-(3-amino-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 23626269) has the molecular formula C28H49N3O6 and a molecular weight of 523.72 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-(3-amino-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-N-(3-amino-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 23626269
• Molecular Formula: C28H49N3O6
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.36
• IUPAC Name: (2S,4S,5S,7S)-5-amino-N-(3-amino-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC(N)=O)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C28H49N3O6/c1-18(2)21(14-20-8-9-25(36-6)26(15-20)37-13-7-12-35-5)16-23(29)24(32)17-22(19(3)4)28(34)31-11-10-27(30)33/h8-9,15,18-19,21-24,32H,7,10-14,16-17,29H2,1-6H3,(H2,30,33)(H,31,34)/t21-,22-,23-,24-/m0/s1
• InChIKey: ZMXQABNZQRBOJN-ZJZGAYNASA-N
• XLogP: 2.66
• TPSA: 146.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
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 (2S,4S,5S,7S)-5-amino-N-(3-amino-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4S,5S,7S)-5-amino-N-(3-amino-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 23626269) is (2S,4S,5S,7S)-5-amino-N-(3-amino-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S,4S,5S,7S)-5-amino-N-(3-amino-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for (2S,4S,5S,7S)-5-amino-N-(3-amino-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC(N)=O)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (2S,4S,5S,7S)-5-amino-N-(3-amino-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is ZMXQABNZQRBOJN-ZJZGAYNASA-N. The full InChI is InChI=1S/C28H49N3O6/c1-18(2)21(14-20-8-9-25(36-6)26(15-20)37-13-7-12-35-5)16-23(29)24(32)17-22(19(3)4)28(34)31-11-10-27(30)33/h8-9,15,18-19,21-24,32H,7,10-14,16-17,29H2,1-6H3,(H2,30,33)(H,31,34)/t21-,22-,23-,24-/m0/s1.

What are the key properties of (2S,4S,5S,7S)-5-amino-N-(3-amino-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-5-amino-N-(3-amino-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 523.72 g/mol, XLogP of 2.66, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-amino-N-(3-amino-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 23626269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).