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

C36H56FN3O5 — CID 53339605

About (2S,4S,5S,7R)-5-amino-N'-[5-tert-butyl-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-tert-butyl-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide (PubChem CID 53339605) has the molecular formula C36H56FN3O5 and a molecular weight of 629.86 g/mol. Its IUPAC name is (2S,4S,5S,7R)-5-amino-N'-[5-tert-butyl-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-tert-butyl-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide
• PubChem CID: 53339605
• Molecular Formula: C36H56FN3O5
• Molecular Weight: 629.86 g/mol
• Exact Mass: 629.42
• IUPAC Name: (2S,4S,5S,7R)-5-amino-N'-[5-tert-butyl-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide
• SMILES: COCCCOc1ccc(C(C)(C)C)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/C36H56FN3O5/c1-23(2)26(19-34(42)40-31-20-27(36(5,6)7)12-15-33(31)45-17-9-16-44-8)18-30(38)32(41)21-29(24(3)4)35(43)39-22-25-10-13-28(37)14-11-25/h10-15,20,23-24,26,29-30,32,41H,9,16-19,21-22,38H2,1-8H3,(H,39,43)(H,40,42)/t26-,29?,30+,32+/m1/s1
• InChIKey: BPAVRURTWJDWGV-GIHZZBLISA-N
• XLogP: 6.20
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.86
LogP ≤ 5	6.20
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-tert-butyl-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-tert-butyl-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide (CID 53339605) is (2S,4S,5S,7R)-5-amino-N'-[5-tert-butyl-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-tert-butyl-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-tert-butyl-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide is COCCCOc1ccc(C(C)(C)C)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-tert-butyl-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide?

The InChIKey is BPAVRURTWJDWGV-GIHZZBLISA-N. The full InChI is InChI=1S/C36H56FN3O5/c1-23(2)26(19-34(42)40-31-20-27(36(5,6)7)12-15-33(31)45-17-9-16-44-8)18-30(38)32(41)21-29(24(3)4)35(43)39-22-25-10-13-28(37)14-11-25/h10-15,20,23-24,26,29-30,32,41H,9,16-19,21-22,38H2,1-8H3,(H,39,43)(H,40,42)/t26-,29?,30+,32+/m1/s1.

What are the key properties of (2S,4S,5S,7R)-5-amino-N'-[5-tert-butyl-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-tert-butyl-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide has a molecular weight of 629.86 g/mol, XLogP of 6.20, 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-tert-butyl-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide is sourced from PubChem (CID 53339605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).