(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C32H36N6O4 — CID 68608639

About (2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 68608639) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is (2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 68608639
• Molecular Formula: C32H36N6O4
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.28
• IUPAC Name: (2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3cccc(-c4cnc([C@@H]5CCCN5C(=O)O)[nH]4)c3)c2)[nH]1
• InChI: InChI=1S/C32H36N6O4/c1-32(2,3)42-31(41)38-15-7-13-27(38)29-34-19-25(36-29)23-11-5-9-21(17-23)20-8-4-10-22(16-20)24-18-33-28(35-24)26-12-6-14-37(26)30(39)40/h4-5,8-11,16-19,26-27H,6-7,12-15H2,1-3H3,(H,33,35)(H,34,36)(H,39,40)/t26-,27-/m0/s1
• InChIKey: GEWVWWAMCSRGKH-SVBPBHIXSA-N
• XLogP: 7.02
• TPSA: 127.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 68608639) is (2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3cccc(-c4cnc([C@@H]5CCCN5C(=O)O)[nH]4)c3)c2)[nH]1.

What is the InChIKey of (2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is GEWVWWAMCSRGKH-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-32(2,3)42-31(41)38-15-7-13-27(38)29-34-19-25(36-29)23-11-5-9-21(17-23)20-8-4-10-22(16-20)24-18-33-28(35-24)26-12-6-14-37(26)30(39)40/h4-5,8-11,16-19,26-27H,6-7,12-15H2,1-3H3,(H,33,35)(H,34,36)(H,39,40)/t26-,27-/m0/s1.

What are the key properties of (2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 568.68 g/mol, XLogP of 7.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68608639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).