(2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-3-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride

C35H58ClN3O5 — CID 122194986

About (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-3-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride

(2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-3-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (PubChem CID 122194986) has the molecular formula C35H58ClN3O5 and a molecular weight of 636.32 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-3-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-3-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
• PubChem CID: 122194986
• Molecular Formula: C35H58ClN3O5
• Molecular Weight: 636.32 g/mol
• Exact Mass: 635.41
• IUPAC Name: (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-3-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2cccnc2)C(C)C)C(C)C)ccc1OC.Cl
• InChI: InChI=1S/C35H57N3O5.ClH/c1-24(2)28(17-26-12-13-32(42-8)33(18-26)43-16-10-15-41-7)19-30(36)31(39)20-29(25(3)4)34(40)38-23-35(5,6)21-27-11-9-14-37-22-27;/h9,11-14,18,22,24-25,28-31,39H,10,15-17,19-21,23,36H2,1-8H3,(H,38,40);1H/t28-,29-,30-,31-;/m0./s1
• InChIKey: WCAPSSJJGPPKBD-IUQRHOJWSA-N
• XLogP: 5.87
• TPSA: 115.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.32
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
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-(2,2-dimethyl-3-pyridin-3-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?

The IUPAC name of (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-3-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (CID 122194986) is (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-3-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride.

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

The canonical SMILES for (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-3-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2cccnc2)C(C)C)C(C)C)ccc1OC.Cl.

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

The InChIKey is WCAPSSJJGPPKBD-IUQRHOJWSA-N. The full InChI is InChI=1S/C35H57N3O5.ClH/c1-24(2)28(17-26-12-13-32(42-8)33(18-26)43-16-10-15-41-7)19-30(36)31(39)20-29(25(3)4)34(40)38-23-35(5,6)21-27-11-9-14-37-22-27;/h9,11-14,18,22,24-25,28-31,39H,10,15-17,19-21,23,36H2,1-8H3,(H,38,40);1H/t28-,29-,30-,31-;/m0./s1.

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

(2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-3-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride has a molecular weight of 636.32 g/mol, XLogP of 5.87, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-3-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride is sourced from PubChem (CID 122194986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).