[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate

C29H30ClF2N5O2 — CID 69495752

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate (PubChem CID 69495752) has the molecular formula C29H30ClF2N5O2 and a molecular weight of 554.04 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate
• PubChem CID: 69495752
• Molecular Formula: C29H30ClF2N5O2
• Molecular Weight: 554.04 g/mol
• Exact Mass: 553.21
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate
• SMILES: CCc1cccc(CNC[C@@H](OC(=O)c2cc(Cl)ccc2-n2cnnc2C)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C29H30ClF2N5O2/c1-3-19-5-4-6-20(9-19)15-34-16-28(26(33)12-21-10-23(31)14-24(32)11-21)39-29(38)25-13-22(30)7-8-27(25)37-17-35-36-18(37)2/h4-11,13-14,17,26,28,34H,3,12,15-16,33H2,1-2H3/t26-,28+/m0/s1
• InChIKey: BGCZYSGKCZURNA-XTEPFMGCSA-N
• XLogP: 4.95
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.04
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate?

The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate (CID 69495752) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate.

What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate?

The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate is CCc1cccc(CNC[C@@H](OC(=O)c2cc(Cl)ccc2-n2cnnc2C)[C@@H](N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate?

The InChIKey is BGCZYSGKCZURNA-XTEPFMGCSA-N. The full InChI is InChI=1S/C29H30ClF2N5O2/c1-3-19-5-4-6-20(9-19)15-34-16-28(26(33)12-21-10-23(31)14-24(32)11-21)39-29(38)25-13-22(30)7-8-27(25)37-17-35-36-18(37)2/h4-11,13-14,17,26,28,34H,3,12,15-16,33H2,1-2H3/t26-,28+/m0/s1.

What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate?

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate has a molecular weight of 554.04 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 69495752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).