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

C34H59N5O6 — CID 122195051

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

(2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(2-hydroxyethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 122195051) has the molecular formula C34H59N5O6 and a molecular weight of 633.88 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(2-hydroxyethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(2-hydroxyethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 122195051
• Molecular Formula: C34H59N5O6
• Molecular Weight: 633.88 g/mol
• Exact Mass: 633.45
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(2-hydroxyethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(CCO)nn2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C34H59N5O6/c1-23(2)26(16-25-10-11-31(44-8)32(17-25)45-15-9-14-43-7)18-29(35)30(41)19-28(24(3)4)33(42)36-21-34(5,6)22-39-20-27(12-13-40)37-38-39/h10-11,17,20,23-24,26,28-30,40-41H,9,12-16,18-19,21-22,35H2,1-8H3,(H,36,42)/t26-,28-,29-,30-/m0/s1
• InChIKey: PRXDOJCFLRALDE-SYKYGTKKSA-N
• XLogP: 3.63
• TPSA: 153.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.88
LogP ≤ 5	3.63
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-(2-hydroxyethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(2-hydroxyethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 122195051) is (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(2-hydroxyethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(2-hydroxyethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(2-hydroxyethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(CCO)nn2)C(C)C)C(C)C)ccc1OC.

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

The InChIKey is PRXDOJCFLRALDE-SYKYGTKKSA-N. The full InChI is InChI=1S/C34H59N5O6/c1-23(2)26(16-25-10-11-31(44-8)32(17-25)45-15-9-14-43-7)18-29(35)30(41)19-28(24(3)4)33(42)36-21-34(5,6)22-39-20-27(12-13-40)37-38-39/h10-11,17,20,23-24,26,28-30,40-41H,9,12-16,18-19,21-22,35H2,1-8H3,(H,36,42)/t26-,28-,29-,30-/m0/s1.

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

(2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-[4-(2-hydroxyethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 633.88 g/mol, XLogP of 3.63, 22 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-(2-hydroxyethyl)triazol-1-yl]-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 122195051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).