1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid

C31H37N3O6S — CID 23595173

About 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid

1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid (PubChem CID 23595173) has the molecular formula C31H37N3O6S and a molecular weight of 579.72 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
• PubChem CID: 23595173
• Molecular Formula: C31H37N3O6S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.24
• IUPAC Name: 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC(C(=O)N1CC(Oc2cc(-c3ccccc3)nc(-c3cccs3)c2)CC1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C31H37N3O6S/c1-30(2,3)26(33-29(38)40-31(4,5)6)27(35)34-18-21(17-24(34)28(36)37)39-20-15-22(19-11-8-7-9-12-19)32-23(16-20)25-13-10-14-41-25/h7-16,21,24,26H,17-18H2,1-6H3,(H,33,38)(H,36,37)
• InChIKey: HEAPAAPKKKDCKX-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	5.85
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-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid (CID 23595173) is 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NC(C(=O)N1CC(Oc2cc(-c3ccccc3)nc(-c3cccs3)c2)CC1C(=O)O)C(C)(C)C.

What is the InChIKey of 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?

The InChIKey is HEAPAAPKKKDCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6S/c1-30(2,3)26(33-29(38)40-31(4,5)6)27(35)34-18-21(17-24(34)28(36)37)39-20-15-22(19-11-8-7-9-12-19)32-23(16-20)25-13-10-14-41-25/h7-16,21,24,26H,17-18H2,1-6H3,(H,33,38)(H,36,37).

What are the key properties of 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?

1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 579.72 g/mol, XLogP of 5.85, 7 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-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23595173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).