[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate

C32H35F2N3O3 — CID 69495778

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate (PubChem CID 69495778) has the molecular formula C32H35F2N3O3 and a molecular weight of 547.65 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate
• PubChem CID: 69495778
• Molecular Formula: C32H35F2N3O3
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.26
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate
• SMILES: CCc1cccc(CNC[C@@H](OC(=O)c2ccc(-n3c(C)ccc3C)c(O)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C32H35F2N3O3/c1-4-22-6-5-7-23(12-22)18-36-19-31(28(35)15-24-13-26(33)17-27(34)14-24)40-32(39)25-10-11-29(30(38)16-25)37-20(2)8-9-21(37)3/h5-14,16-17,28,31,36,38H,4,15,18-19,35H2,1-3H3/t28-,31+/m0/s1
• InChIKey: LEVKWLMGDXAJLM-QCENPCRXSA-N
• XLogP: 5.53
• TPSA: 89.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate (CID 69495778) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate.

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

The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate is CCc1cccc(CNC[C@@H](OC(=O)c2ccc(-n3c(C)ccc3C)c(O)c2)[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] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate?

The InChIKey is LEVKWLMGDXAJLM-QCENPCRXSA-N. The full InChI is InChI=1S/C32H35F2N3O3/c1-4-22-6-5-7-23(12-22)18-36-19-31(28(35)15-24-13-26(33)17-27(34)14-24)40-32(39)25-10-11-29(30(38)16-25)37-20(2)8-9-21(37)3/h5-14,16-17,28,31,36,38H,4,15,18-19,35H2,1-3H3/t28-,31+/m0/s1.

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

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate has a molecular weight of 547.65 g/mol, XLogP of 5.53, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate is sourced from PubChem (CID 69495778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).