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

C34H54N2O7 — CID 163545845

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

(2S,5S,7S)-5-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 163545845) has the molecular formula C34H54N2O7 and a molecular weight of 602.81 g/mol. Its IUPAC name is (2S,5S,7S)-5-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,5S,7S)-5-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 163545845
• Molecular Formula: C34H54N2O7
• Molecular Weight: 602.81 g/mol
• Exact Mass: 602.39
• IUPAC Name: (2S,5S,7S)-5-amino-N-[(2,5-dimethoxyphenyl)methyl]-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(O)C[C@H](C(=O)NCc2cc(OC)ccc2OC)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C34H54N2O7/c1-22(2)25(16-24-10-12-32(42-8)33(17-24)43-15-9-14-39-5)19-29(35)30(37)20-28(23(3)4)34(38)36-21-26-18-27(40-6)11-13-31(26)41-7/h10-13,17-18,22-23,25,28-30,37H,9,14-16,19-21,35H2,1-8H3,(H,36,38)/t25-,28-,29-,30?/m0/s1
• InChIKey: FEYNRVFVWQERFB-UNWVKDMGSA-N
• XLogP: 5.00
• TPSA: 121.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	5.00
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 (2S,5S,7S)-5-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (2S,5S,7S)-5-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 163545845) is (2S,5S,7S)-5-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

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

The canonical SMILES for (2S,5S,7S)-5-amino-N-[(2,5-dimethoxyphenyl)methyl]-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(O)C[C@H](C(=O)NCc2cc(OC)ccc2OC)C(C)C)C(C)C)ccc1OC.

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

The InChIKey is FEYNRVFVWQERFB-UNWVKDMGSA-N. The full InChI is InChI=1S/C34H54N2O7/c1-22(2)25(16-24-10-12-32(42-8)33(17-24)43-15-9-14-39-5)19-29(35)30(37)20-28(23(3)4)34(38)36-21-26-18-27(40-6)11-13-31(26)41-7/h10-13,17-18,22-23,25,28-30,37H,9,14-16,19-21,35H2,1-8H3,(H,36,38)/t25-,28-,29-,30?/m0/s1.

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

(2S,5S,7S)-5-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 602.81 g/mol, XLogP of 5.00, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,7S)-5-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 163545845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).