3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[[3-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-2,2-dimethylbut-3-enyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid

C30H35F3N4O4 — CID 90457610

About 3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[[3-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-2,2-dimethylbut-3-enyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid

3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[[3-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-2,2-dimethylbut-3-enyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 90457610) has the molecular formula C30H35F3N4O4 and a molecular weight of 572.63 g/mol. Its IUPAC name is 3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[[3-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-2,2-dimethylbut-3-enyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[[3-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-2,2-dimethylbut-3-enyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid
• PubChem CID: 90457610
• Molecular Formula: C30H35F3N4O4
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.26
• IUPAC Name: 3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[[3-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-2,2-dimethylbut-3-enyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid
• SMILES: C=CC(C)(C)[C@@H](NCC1CN(C(=O)O)CC1F)c1nc(-c2cc(F)ccc2F)cn1Cc1cccc(OCOC)c1
• InChI: InChI=1S/C30H35F3N4O4/c1-5-30(2,3)27(34-13-20-15-37(29(38)39)16-25(20)33)28-35-26(23-12-21(31)9-10-24(23)32)17-36(28)14-19-7-6-8-22(11-19)41-18-40-4/h5-12,17,20,25,27,34H,1,13-16,18H2,2-4H3,(H,38,39)/t20?,25?,27-/m0/s1
• InChIKey: ZAMWBONMDCXNMZ-XMANXUHCSA-N
• XLogP: 5.65
• TPSA: 88.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[[3-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-2,2-dimethylbut-3-enyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[[3-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-2,2-dimethylbut-3-enyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 90457610) is 3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[[3-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-2,2-dimethylbut-3-enyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[[3-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-2,2-dimethylbut-3-enyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[[3-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-2,2-dimethylbut-3-enyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid is C=CC(C)(C)[C@@H](NCC1CN(C(=O)O)CC1F)c1nc(-c2cc(F)ccc2F)cn1Cc1cccc(OCOC)c1.

What is the InChIKey of 3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[[3-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-2,2-dimethylbut-3-enyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid?

The InChIKey is ZAMWBONMDCXNMZ-XMANXUHCSA-N. The full InChI is InChI=1S/C30H35F3N4O4/c1-5-30(2,3)27(34-13-20-15-37(29(38)39)16-25(20)33)28-35-26(23-12-21(31)9-10-24(23)32)17-36(28)14-19-7-6-8-22(11-19)41-18-40-4/h5-12,17,20,25,27,34H,1,13-16,18H2,2-4H3,(H,38,39)/t20?,25?,27-/m0/s1.

What are the key properties of 3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[[3-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-2,2-dimethylbut-3-enyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid?

3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[[3-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-2,2-dimethylbut-3-enyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 572.63 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[[3-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-2,2-dimethylbut-3-enyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90457610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).