1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid

C26H32F3N3O7 — CID 68618562

About 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid

1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid (PubChem CID 68618562) has the molecular formula C26H32F3N3O7 and a molecular weight of 555.55 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid
• PubChem CID: 68618562
• Molecular Formula: C26H32F3N3O7
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.22
• IUPAC Name: 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC(C(=O)N1CC(Oc2cncc3ccc(OC(F)(F)F)cc23)CC1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C26H32F3N3O7/c1-24(2,3)20(31-23(36)39-25(4,5)6)21(33)32-13-16(10-18(32)22(34)35)37-19-12-30-11-14-7-8-15(9-17(14)19)38-26(27,28)29/h7-9,11-12,16,18,20H,10,13H2,1-6H3,(H,31,36)(H,34,35)
• InChIKey: AGWCMBWKKWMWNM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid (CID 68618562) is 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NC(C(=O)N1CC(Oc2cncc3ccc(OC(F)(F)F)cc23)CC1C(=O)O)C(C)(C)C.

What is the InChIKey of 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The InChIKey is AGWCMBWKKWMWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O7/c1-24(2,3)20(31-23(36)39-25(4,5)6)21(33)32-13-16(10-18(32)22(34)35)37-19-12-30-11-14-7-8-15(9-17(14)19)38-26(27,28)29/h7-9,11-12,16,18,20H,10,13H2,1-6H3,(H,31,36)(H,34,35).

What are the key properties of 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 555.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68618562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).