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

C36H65ClN2O5 — CID 122195007

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

(2S,4S,5S,7S)-5-amino-N-(3-cyclohexyl-2,2-dimethylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (PubChem CID 122195007) has the molecular formula C36H65ClN2O5 and a molecular weight of 641.38 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-(3-cyclohexyl-2,2-dimethylpropyl)-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-(3-cyclohexyl-2,2-dimethylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
• PubChem CID: 122195007
• Molecular Formula: C36H65ClN2O5
• Molecular Weight: 641.38 g/mol
• Exact Mass: 640.46
• IUPAC Name: (2S,4S,5S,7S)-5-amino-N-(3-cyclohexyl-2,2-dimethylpropyl)-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)CC2CCCCC2)C(C)C)C(C)C)ccc1OC.Cl
• InChI: InChI=1S/C36H64N2O5.ClH/c1-25(2)29(19-28-15-16-33(42-8)34(20-28)43-18-12-17-41-7)21-31(37)32(39)22-30(26(3)4)35(40)38-24-36(5,6)23-27-13-10-9-11-14-27;/h15-16,20,25-27,29-32,39H,9-14,17-19,21-24,37H2,1-8H3,(H,38,40);1H/t29-,30-,31-,32-;/m0./s1
• InChIKey: DQCCDOVMMZAYNZ-WYDLTDSDSA-N
• XLogP: 7.20
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.38
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3-cyclohexyl-2,2-dimethylpropyl)-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-(3-cyclohexyl-2,2-dimethylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (CID 122195007) is (2S,4S,5S,7S)-5-amino-N-(3-cyclohexyl-2,2-dimethylpropyl)-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-(3-cyclohexyl-2,2-dimethylpropyl)-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-(3-cyclohexyl-2,2-dimethylpropyl)-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)CC2CCCCC2)C(C)C)C(C)C)ccc1OC.Cl.

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

The InChIKey is DQCCDOVMMZAYNZ-WYDLTDSDSA-N. The full InChI is InChI=1S/C36H64N2O5.ClH/c1-25(2)29(19-28-15-16-33(42-8)34(20-28)43-18-12-17-41-7)21-31(37)32(39)22-30(26(3)4)35(40)38-24-36(5,6)23-27-13-10-9-11-14-27;/h15-16,20,25-27,29-32,39H,9-14,17-19,21-24,37H2,1-8H3,(H,38,40);1H/t29-,30-,31-,32-;/m0./s1.

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

(2S,4S,5S,7S)-5-amino-N-(3-cyclohexyl-2,2-dimethylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride has a molecular weight of 641.38 g/mol, XLogP of 7.20, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-amino-N-(3-cyclohexyl-2,2-dimethylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride is sourced from PubChem (CID 122195007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).