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

C32H52ClN3O5 — CID 122195024

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

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-yl-N-(2-pyridin-2-ylethyl)nonanamide;hydrochloride (PubChem CID 122195024) has the molecular formula C32H52ClN3O5 and a molecular weight of 594.24 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-yl-N-(2-pyridin-2-ylethyl)nonanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-yl-N-(2-pyridin-2-ylethyl)nonanamide;hydrochloride
• PubChem CID: 122195024
• Molecular Formula: C32H52ClN3O5
• Molecular Weight: 594.24 g/mol
• Exact Mass: 593.36
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-yl-N-(2-pyridin-2-ylethyl)nonanamide;hydrochloride
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2ccccn2)C(C)C)C(C)C)ccc1OC.Cl
• InChI: InChI=1S/C32H51N3O5.ClH/c1-22(2)25(18-24-11-12-30(39-6)31(19-24)40-17-9-16-38-5)20-28(33)29(36)21-27(23(3)4)32(37)35-15-13-26-10-7-8-14-34-26;/h7-8,10-12,14,19,22-23,25,27-29,36H,9,13,15-18,20-21,33H2,1-6H3,(H,35,37);1H/t25-,27-,28-,29-;/m0./s1
• InChIKey: IKIVKKVVNWTJNV-RHWODROESA-N
• XLogP: 4.84
• TPSA: 115.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.24
LogP ≤ 5	4.84
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-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-yl-N-(2-pyridin-2-ylethyl)nonanamide;hydrochloride?

The IUPAC name of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-yl-N-(2-pyridin-2-ylethyl)nonanamide;hydrochloride (CID 122195024) is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-yl-N-(2-pyridin-2-ylethyl)nonanamide;hydrochloride.

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

The canonical SMILES for (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-yl-N-(2-pyridin-2-ylethyl)nonanamide;hydrochloride is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2ccccn2)C(C)C)C(C)C)ccc1OC.Cl.

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

The InChIKey is IKIVKKVVNWTJNV-RHWODROESA-N. The full InChI is InChI=1S/C32H51N3O5.ClH/c1-22(2)25(18-24-11-12-30(39-6)31(19-24)40-17-9-16-38-5)20-28(33)29(36)21-27(23(3)4)32(37)35-15-13-26-10-7-8-14-34-26;/h7-8,10-12,14,19,22-23,25,27-29,36H,9,13,15-18,20-21,33H2,1-6H3,(H,35,37);1H/t25-,27-,28-,29-;/m0./s1.

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

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-yl-N-(2-pyridin-2-ylethyl)nonanamide;hydrochloride has a molecular weight of 594.24 g/mol, XLogP of 4.84, 19 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-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-yl-N-(2-pyridin-2-ylethyl)nonanamide;hydrochloride is sourced from PubChem (CID 122195024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).