(2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride

C33H58ClN5O6 — CID 122195048

About (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride

(2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (PubChem CID 122195048) has the molecular formula C33H58ClN5O6 and a molecular weight of 656.31 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethylpropyl]-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-4-hydroxy-N-[3-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
• PubChem CID: 122195048
• Molecular Formula: C33H58ClN5O6
• Molecular Weight: 656.31 g/mol
• Exact Mass: 655.41
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethylpropyl]-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)Cn2cc(CO)nn2)C(C)C)C(C)C)ccc1OC.Cl
• InChI: InChI=1S/C33H57N5O6.ClH/c1-22(2)25(14-24-10-11-30(43-8)31(15-24)44-13-9-12-42-7)16-28(34)29(40)17-27(23(3)4)32(41)35-20-33(5,6)21-38-18-26(19-39)36-37-38;/h10-11,15,18,22-23,25,27-29,39-40H,9,12-14,16-17,19-21,34H2,1-8H3,(H,35,41);1H/t25-,27-,28-,29-;/m0./s1
• InChIKey: HBZLMJAAMOCQMH-RHWODROESA-N
• XLogP: 4.01
• TPSA: 153.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.31
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-N-[3-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethylpropyl]-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-4-hydroxy-N-[3-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (CID 122195048) is (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethylpropyl]-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-4-hydroxy-N-[3-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethylpropyl]-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-4-hydroxy-N-[3-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethylpropyl]-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)Cn2cc(CO)nn2)C(C)C)C(C)C)ccc1OC.Cl.

What is the InChIKey of (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?

The InChIKey is HBZLMJAAMOCQMH-RHWODROESA-N. The full InChI is InChI=1S/C33H57N5O6.ClH/c1-22(2)25(14-24-10-11-30(43-8)31(15-24)44-13-9-12-42-7)16-28(34)29(40)17-27(23(3)4)32(41)35-20-33(5,6)21-38-18-26(19-39)36-37-38;/h10-11,15,18,22-23,25,27-29,39-40H,9,12-14,16-17,19-21,34H2,1-8H3,(H,35,41);1H/t25-,27-,28-,29-;/m0./s1.

What are the key properties of (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?

(2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride has a molecular weight of 656.31 g/mol, XLogP of 4.01, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride is sourced from PubChem (CID 122195048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).