(2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C35H33F2N5O4 — CID 155038129

About (2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038129) has the molecular formula C35H33F2N5O4 and a molecular weight of 625.68 g/mol. Its IUPAC name is (2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 155038129
• Molecular Formula: C35H33F2N5O4
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.25
• IUPAC Name: (2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N=C(N)N)cc2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
• InChI: InChI=1S/C35H33F2N5O4/c1-19-24(21-11-13-23(14-12-21)40-35(38)39)6-3-7-25(19)26-8-4-9-27(20(26)2)32-41-28-16-22(18-42-15-5-10-29(42)33(43)44)30(46-34(36)37)17-31(28)45-32/h3-4,6-9,11-14,16-17,29,34H,5,10,15,18H2,1-2H3,(H,43,44)(H4,38,39,40)/t29-/m0/s1
• InChIKey: ZDXKXQYWUDWNSN-LJAQVGFWSA-N
• XLogP: 7.00
• TPSA: 140.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038129) is (2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2ccc(N=C(N)N)cc2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C.

What is the InChIKey of (2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZDXKXQYWUDWNSN-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H33F2N5O4/c1-19-24(21-11-13-23(14-12-21)40-35(38)39)6-3-7-25(19)26-8-4-9-27(20(26)2)32-41-28-16-22(18-42-15-5-10-29(42)33(43)44)30(46-34(36)37)17-31(28)45-32/h3-4,6-9,11-14,16-17,29,34H,5,10,15,18H2,1-2H3,(H,43,44)(H4,38,39,40)/t29-/m0/s1.

What are the key properties of (2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 625.68 g/mol, XLogP of 7.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155038129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).