(2S)-N-[(3R)-3-aminopentyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide

C28H36F3N5O3 — CID 58473048

About (2S)-N-[(3R)-3-aminopentyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide

(2S)-N-[(3R)-3-aminopentyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide (PubChem CID 58473048) has the molecular formula C28H36F3N5O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is (2S)-N-[(3R)-3-aminopentyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R)-3-aminopentyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide
• PubChem CID: 58473048
• Molecular Formula: C28H36F3N5O3
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.28
• IUPAC Name: (2S)-N-[(3R)-3-aminopentyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide
• SMILES: CC[C@@H](N)CCN(C(=O)[C@H](C)O)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)C(C)(C)OC
• InChI: InChI=1S/C28H36F3N5O3/c1-6-21(32)12-13-35(27(38)17(2)37)24(28(3,4)39-5)26-33-25(22-15-20(30)10-11-23(22)31)34-36(26)16-18-8-7-9-19(29)14-18/h7-11,14-15,17,21,24,37H,6,12-13,16,32H2,1-5H3/t17-,21+,24-/m0/s1
• InChIKey: HOJSJGURZRDSHX-UQJUWTFNSA-N
• XLogP: 4.21
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-3-aminopentyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide?

The IUPAC name of (2S)-N-[(3R)-3-aminopentyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide (CID 58473048) is (2S)-N-[(3R)-3-aminopentyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide.

What is the SMILES notation for (2S)-N-[(3R)-3-aminopentyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide?

The canonical SMILES for (2S)-N-[(3R)-3-aminopentyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide is CC[C@@H](N)CCN(C(=O)[C@H](C)O)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)C(C)(C)OC.

What is the InChIKey of (2S)-N-[(3R)-3-aminopentyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide?

The InChIKey is HOJSJGURZRDSHX-UQJUWTFNSA-N. The full InChI is InChI=1S/C28H36F3N5O3/c1-6-21(32)12-13-35(27(38)17(2)37)24(28(3,4)39-5)26-33-25(22-15-20(30)10-11-23(22)31)34-36(26)16-18-8-7-9-19(29)14-18/h7-11,14-15,17,21,24,37H,6,12-13,16,32H2,1-5H3/t17-,21+,24-/m0/s1.

What are the key properties of (2S)-N-[(3R)-3-aminopentyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide?

(2S)-N-[(3R)-3-aminopentyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide has a molecular weight of 547.62 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R)-3-aminopentyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide is sourced from PubChem (CID 58473048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).