(2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C42H50N6O4 — CID 66982016

About (2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 66982016) has the molecular formula C42H50N6O4 and a molecular weight of 702.90 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 66982016
• Molecular Formula: C42H50N6O4
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.39
• IUPAC Name: (2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• SMILES: C[C@H]1CC[C@@H](c2ncc(-c3ccc4cc(-c5ccc(-c6cnc([C@@]7(C(C)(C)C)CC[C@H](C)N7C(=O)O)[nH]6)cc5)ccc4c3)[nH]2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H50N6O4/c1-25-9-18-35(47(25)39(51)52-41(6,7)8)36-43-23-34(45-36)32-17-16-30-21-29(14-15-31(30)22-32)27-10-12-28(13-11-27)33-24-44-37(46-33)42(40(3,4)5)20-19-26(2)48(42)38(49)50/h10-17,21-26,35H,9,18-20H2,1-8H3,(H,43,45)(H,44,46)(H,49,50)/t25-,26-,35-,42+/m0/s1
• InChIKey: CJPHTZHOFVVBAR-GUZPRCIFSA-N
• XLogP: 10.15
• TPSA: 127.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 66982016) is (2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is C[C@H]1CC[C@@H](c2ncc(-c3ccc4cc(-c5ccc(-c6cnc([C@@]7(C(C)(C)C)CC[C@H](C)N7C(=O)O)[nH]6)cc5)ccc4c3)[nH]2)N1C(=O)OC(C)(C)C.

What is the InChIKey of (2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is CJPHTZHOFVVBAR-GUZPRCIFSA-N. The full InChI is InChI=1S/C42H50N6O4/c1-25-9-18-35(47(25)39(51)52-41(6,7)8)36-43-23-34(45-36)32-17-16-30-21-29(14-15-31(30)22-32)27-10-12-28(13-11-27)33-24-44-37(46-33)42(40(3,4)5)20-19-26(2)48(42)38(49)50/h10-17,21-26,35H,9,18-20H2,1-8H3,(H,43,45)(H,44,46)(H,49,50)/t25-,26-,35-,42+/m0/s1.

What are the key properties of (2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

(2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 702.90 g/mol, XLogP of 10.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66982016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).