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

C27H47N3O6 — CID 23626574

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

(2R,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide (PubChem CID 23626574) has the molecular formula C27H47N3O6 and a molecular weight of 509.69 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide.

Molecular Properties

• Compound Name: (2R,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
• PubChem CID: 23626574
• Molecular Formula: C27H47N3O6
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.35
• IUPAC Name: (2R,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-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)NCCCC(N)=O)C(C)C)ccc1OC
• InChI: InChI=1S/C27H47N3O6/c1-18(2)21(15-20-9-10-24(35-5)25(16-20)36-13-7-12-34-4)17-22(28)23(31)14-19(3)27(33)30-11-6-8-26(29)32/h9-10,16,18-19,21-23,31H,6-8,11-15,17,28H2,1-5H3,(H2,29,32)(H,30,33)/t19-,21+,22+,23+/m1/s1
• InChIKey: IPMQMJROMZDCGF-SWUCNREESA-N
• XLogP: 2.41
• TPSA: 146.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	2.41
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)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?

The IUPAC name of (2R,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide (CID 23626574) is (2R,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide.

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

The canonical SMILES for (2R,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-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)NCCCC(N)=O)C(C)C)ccc1OC.

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

The InChIKey is IPMQMJROMZDCGF-SWUCNREESA-N. The full InChI is InChI=1S/C27H47N3O6/c1-18(2)21(15-20-9-10-24(35-5)25(16-20)36-13-7-12-34-4)17-22(28)23(31)14-19(3)27(33)30-11-6-8-26(29)32/h9-10,16,18-19,21-23,31H,6-8,11-15,17,28H2,1-5H3,(H2,29,32)(H,30,33)/t19-,21+,22+,23+/m1/s1.

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

(2R,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide has a molecular weight of 509.69 g/mol, XLogP of 2.41, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,7S)-5-amino-N-(4-amino-4-oxobutyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide is sourced from PubChem (CID 23626574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).