(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide

C29H51N3O6 — CID 23625021

About (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide

(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide (PubChem CID 23625021) has the molecular formula C29H51N3O6 and a molecular weight of 537.74 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide.

Molecular Properties

• Compound Name: (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide
• PubChem CID: 23625021
• Molecular Formula: C29H51N3O6
• Molecular Weight: 537.74 g/mol
• Exact Mass: 537.38
• IUPAC Name: (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCOCC2)C(C)C)ccc1OC
• InChI: InChI=1S/C29H51N3O6/c1-21(2)24(18-23-7-8-27(36-5)28(19-23)38-14-6-13-35-4)20-25(30)26(33)17-22(3)29(34)31-9-10-32-11-15-37-16-12-32/h7-8,19,21-22,24-26,33H,6,9-18,20,30H2,1-5H3,(H,31,34)/t22-,24+,25+,26+/m1/s1
• InChIKey: LUQYTWLZRBBVRC-DNZIZEQUSA-N
• XLogP: 2.48
• TPSA: 115.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.74
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
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 (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide?

The IUPAC name of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide (CID 23625021) is (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide.

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

The canonical SMILES for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCOCC2)C(C)C)ccc1OC.

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

The InChIKey is LUQYTWLZRBBVRC-DNZIZEQUSA-N. The full InChI is InChI=1S/C29H51N3O6/c1-21(2)24(18-23-7-8-27(36-5)28(19-23)38-14-6-13-35-4)20-25(30)26(33)17-22(3)29(34)31-9-10-32-11-15-37-16-12-32/h7-8,19,21-22,24-26,33H,6,9-18,20,30H2,1-5H3,(H,31,34)/t22-,24+,25+,26+/m1/s1.

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

(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide has a molecular weight of 537.74 g/mol, XLogP of 2.48, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide is sourced from PubChem (CID 23625021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).