(2R,4S,5S,7S)-N-(2-acetamidoethyl)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide

C27H47N3O6 — CID 10324039

About (2R,4S,5S,7S)-N-(2-acetamidoethyl)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide

(2R,4S,5S,7S)-N-(2-acetamidoethyl)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide (PubChem CID 10324039) has the molecular formula C27H47N3O6 and a molecular weight of 509.69 g/mol. Its IUPAC name is (2R,4S,5S,7S)-N-(2-acetamidoethyl)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide.

Molecular Properties

• Compound Name: (2R,4S,5S,7S)-N-(2-acetamidoethyl)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
• PubChem CID: 10324039
• Molecular Formula: C27H47N3O6
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.35
• IUPAC Name: (2R,4S,5S,7S)-N-(2-acetamidoethyl)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCNC(C)=O)C(C)C)ccc1OC
• InChI: InChI=1S/C27H47N3O6/c1-18(2)22(15-21-8-9-25(35-6)26(16-21)36-13-7-12-34-5)17-23(28)24(32)14-19(3)27(33)30-11-10-29-20(4)31/h8-9,16,18-19,22-24,32H,7,10-15,17,28H2,1-6H3,(H,29,31)(H,30,33)/t19-,22+,23+,24+/m1/s1
• InChIKey: FXYJEKVEPVJLQA-DLTYFMDKSA-N
• XLogP: 2.28
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	2.28
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 (2R,4S,5S,7S)-N-(2-acetamidoethyl)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?

The IUPAC name of (2R,4S,5S,7S)-N-(2-acetamidoethyl)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide (CID 10324039) is (2R,4S,5S,7S)-N-(2-acetamidoethyl)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide.

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

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

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

The InChIKey is FXYJEKVEPVJLQA-DLTYFMDKSA-N. The full InChI is InChI=1S/C27H47N3O6/c1-18(2)22(15-21-8-9-25(35-6)26(16-21)36-13-7-12-34-5)17-23(28)24(32)14-19(3)27(33)30-11-10-29-20(4)31/h8-9,16,18-19,22-24,32H,7,10-15,17,28H2,1-6H3,(H,29,31)(H,30,33)/t19-,22+,23+,24+/m1/s1.

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

(2R,4S,5S,7S)-N-(2-acetamidoethyl)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide has a molecular weight of 509.69 g/mol, XLogP of 2.28, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,7S)-N-(2-acetamidoethyl)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide is sourced from PubChem (CID 10324039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).