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

C32H47F2N3O5 — CID 53339932

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

(2S,4S,5S,7R)-5-amino-N'-[5-fluoro-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide (PubChem CID 53339932) has the molecular formula C32H47F2N3O5 and a molecular weight of 591.74 g/mol. Its IUPAC name is (2S,4S,5S,7R)-5-amino-N'-[5-fluoro-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7R)-5-amino-N'-[5-fluoro-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide
• PubChem CID: 53339932
• Molecular Formula: C32H47F2N3O5
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.35
• IUPAC Name: (2S,4S,5S,7R)-5-amino-N'-[5-fluoro-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide
• SMILES: COCCCOc1ccc(F)cc1NC(=O)C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)NCc1ccc(F)cc1)C(C)C)C(C)C
• InChI: InChI=1S/C32H47F2N3O5/c1-20(2)23(16-31(39)37-28-17-25(34)11-12-30(28)42-14-6-13-41-5)15-27(35)29(38)18-26(21(3)4)32(40)36-19-22-7-9-24(33)10-8-22/h7-12,17,20-21,23,26-27,29,38H,6,13-16,18-19,35H2,1-5H3,(H,36,40)(H,37,39)/t23-,26?,27+,29+/m1/s1
• InChIKey: RDYBSGCINLTRPG-OLSZEJGXSA-N
• XLogP: 5.04
• 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	591.74
LogP ≤ 5	5.04
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'-[5-fluoro-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide?

The IUPAC name of (2S,4S,5S,7R)-5-amino-N'-[5-fluoro-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide (CID 53339932) is (2S,4S,5S,7R)-5-amino-N'-[5-fluoro-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide.

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

The canonical SMILES for (2S,4S,5S,7R)-5-amino-N'-[5-fluoro-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide is COCCCOc1ccc(F)cc1NC(=O)C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)NCc1ccc(F)cc1)C(C)C)C(C)C.

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

The InChIKey is RDYBSGCINLTRPG-OLSZEJGXSA-N. The full InChI is InChI=1S/C32H47F2N3O5/c1-20(2)23(16-31(39)37-28-17-25(34)11-12-30(28)42-14-6-13-41-5)15-27(35)29(38)18-26(21(3)4)32(40)36-19-22-7-9-24(33)10-8-22/h7-12,17,20-21,23,26-27,29,38H,6,13-16,18-19,35H2,1-5H3,(H,36,40)(H,37,39)/t23-,26?,27+,29+/m1/s1.

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

(2S,4S,5S,7R)-5-amino-N'-[5-fluoro-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide has a molecular weight of 591.74 g/mol, XLogP of 5.04, 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'-[5-fluoro-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide is sourced from PubChem (CID 53339932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).