(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide

C27H34F3N5O3 — CID 53482880

About (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide

(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide (PubChem CID 53482880) has the molecular formula C27H34F3N5O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide
• PubChem CID: 53482880
• Molecular Formula: C27H34F3N5O3
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.26
• IUPAC Name: (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide
• SMILES: COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@H](N)CF)C(=O)[C@H](C)O
• InChI: InChI=1S/C27H34F3N5O3/c1-17(36)26(37)34(13-12-20(31)15-28)23(27(2,3)38-4)25-32-24(21-14-19(29)10-11-22(21)30)33-35(25)16-18-8-6-5-7-9-18/h5-11,14,17,20,23,36H,12-13,15-16,31H2,1-4H3/t17-,20-,23-/m0/s1
• InChIKey: CYSYCIAEKLVRKZ-NYDSKATKSA-N
• XLogP: 3.63
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide?

The IUPAC name of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide (CID 53482880) is (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide.

What is the SMILES notation for (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide?

The canonical SMILES for (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide is COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@H](N)CF)C(=O)[C@H](C)O.

What is the InChIKey of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide?

The InChIKey is CYSYCIAEKLVRKZ-NYDSKATKSA-N. The full InChI is InChI=1S/C27H34F3N5O3/c1-17(36)26(37)34(13-12-20(31)15-28)23(27(2,3)38-4)25-32-24(21-14-19(29)10-11-22(21)30)33-35(25)16-18-8-6-5-7-9-18/h5-11,14,17,20,23,36H,12-13,15-16,31H2,1-4H3/t17-,20-,23-/m0/s1.

What are the key properties of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide?

(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide has a molecular weight of 533.60 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide is sourced from PubChem (CID 53482880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).