(2S,4S,5S,7R)-5-amino-N-[(3-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-methylphenyl]-2,7-di(propan-2-yl)nonanediamide

C33H50FN3O5 — CID 53339716

About (2S,4S,5S,7R)-5-amino-N-[(3-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-methylphenyl]-2,7-di(propan-2-yl)nonanediamide

(2S,4S,5S,7R)-5-amino-N-[(3-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-methylphenyl]-2,7-di(propan-2-yl)nonanediamide (PubChem CID 53339716) has the molecular formula C33H50FN3O5 and a molecular weight of 587.78 g/mol. Its IUPAC name is (2S,4S,5S,7R)-5-amino-N-[(3-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-methylphenyl]-2,7-di(propan-2-yl)nonanediamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7R)-5-amino-N-[(3-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-methylphenyl]-2,7-di(propan-2-yl)nonanediamide
• PubChem CID: 53339716
• Molecular Formula: C33H50FN3O5
• Molecular Weight: 587.78 g/mol
• Exact Mass: 587.37
• IUPAC Name: (2S,4S,5S,7R)-5-amino-N-[(3-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-methylphenyl]-2,7-di(propan-2-yl)nonanediamide
• SMILES: COCCCOc1ccc(C)cc1NC(=O)C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)NCc1cccc(F)c1)C(C)C)C(C)C
• InChI: InChI=1S/C33H50FN3O5/c1-21(2)25(18-32(39)37-29-15-23(5)11-12-31(29)42-14-8-13-41-6)17-28(35)30(38)19-27(22(3)4)33(40)36-20-24-9-7-10-26(34)16-24/h7,9-12,15-16,21-22,25,27-28,30,38H,8,13-14,17-20,35H2,1-6H3,(H,36,40)(H,37,39)/t25-,27?,28+,30+/m1/s1
• InChIKey: GXICLLFKUPRGHY-IFVNWDRSSA-N
• XLogP: 5.21
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.78
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
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,7R)-5-amino-N-[(3-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-methylphenyl]-2,7-di(propan-2-yl)nonanediamide?

The IUPAC name of (2S,4S,5S,7R)-5-amino-N-[(3-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-methylphenyl]-2,7-di(propan-2-yl)nonanediamide (CID 53339716) is (2S,4S,5S,7R)-5-amino-N-[(3-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-methylphenyl]-2,7-di(propan-2-yl)nonanediamide.

What is the SMILES notation for (2S,4S,5S,7R)-5-amino-N-[(3-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-methylphenyl]-2,7-di(propan-2-yl)nonanediamide?

The canonical SMILES for (2S,4S,5S,7R)-5-amino-N-[(3-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-methylphenyl]-2,7-di(propan-2-yl)nonanediamide is COCCCOc1ccc(C)cc1NC(=O)C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)NCc1cccc(F)c1)C(C)C)C(C)C.

What is the InChIKey of (2S,4S,5S,7R)-5-amino-N-[(3-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-methylphenyl]-2,7-di(propan-2-yl)nonanediamide?

The InChIKey is GXICLLFKUPRGHY-IFVNWDRSSA-N. The full InChI is InChI=1S/C33H50FN3O5/c1-21(2)25(18-32(39)37-29-15-23(5)11-12-31(29)42-14-8-13-41-6)17-28(35)30(38)19-27(22(3)4)33(40)36-20-24-9-7-10-26(34)16-24/h7,9-12,15-16,21-22,25,27-28,30,38H,8,13-14,17-20,35H2,1-6H3,(H,36,40)(H,37,39)/t25-,27?,28+,30+/m1/s1.

What are the key properties of (2S,4S,5S,7R)-5-amino-N-[(3-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-methylphenyl]-2,7-di(propan-2-yl)nonanediamide?

(2S,4S,5S,7R)-5-amino-N-[(3-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-methylphenyl]-2,7-di(propan-2-yl)nonanediamide has a molecular weight of 587.78 g/mol, XLogP of 5.21, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7R)-5-amino-N-[(3-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-methylphenyl]-2,7-di(propan-2-yl)nonanediamide is sourced from PubChem (CID 53339716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).