3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid

C32H37F2N3O6 — CID 147391582

About 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid

3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid (PubChem CID 147391582) has the molecular formula C32H37F2N3O6 and a molecular weight of 597.66 g/mol. Its IUPAC name is 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid
• PubChem CID: 147391582
• Molecular Formula: C32H37F2N3O6
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.27
• IUPAC Name: 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid
• SMILES: CCC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c(C(=O)NC(C)(C)C)c2C(=O)O)C1
• InChI: InChI=1S/C32H37F2N3O6/c1-7-32(5,6)43-30(41)36-16-15-20(17-36)37-18-22(25(26(37)29(39)40)28(38)35-31(2,3)4)19-11-13-21(14-12-19)42-27-23(33)9-8-10-24(27)34/h8-14,18,20H,7,15-17H2,1-6H3,(H,35,38)(H,39,40)/t20-/m1/s1
• InChIKey: DMYXNKYGVYFGRO-HXUWFJFHSA-N
• XLogP: 7.02
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid?

The IUPAC name of 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid (CID 147391582) is 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid.

What is the SMILES notation for 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid?

The canonical SMILES for 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid is CCC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c(C(=O)NC(C)(C)C)c2C(=O)O)C1.

What is the InChIKey of 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid?

The InChIKey is DMYXNKYGVYFGRO-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H37F2N3O6/c1-7-32(5,6)43-30(41)36-16-15-20(17-36)37-18-22(25(26(37)29(39)40)28(38)35-31(2,3)4)19-11-13-21(14-12-19)42-27-23(33)9-8-10-24(27)34/h8-14,18,20H,7,15-17H2,1-6H3,(H,35,38)(H,39,40)/t20-/m1/s1.

What are the key properties of 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid?

3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid has a molecular weight of 597.66 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidin-3-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 147391582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).