tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C48H62N6O5 — CID 67236813

About tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67236813) has the molecular formula C48H62N6O5 and a molecular weight of 803.06 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 67236813
• Molecular Formula: C48H62N6O5
• Molecular Weight: 803.06 g/mol
• Exact Mass: 802.48
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)N2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C48H62N6O5/c1-46(2,3)34-20-24-36(25-21-34)54-38(32-16-14-31(15-17-32)37-30-49-42(51-37)40-12-10-28-52(40)44(56)58-47(4,5)6)26-27-39(54)33-18-22-35(23-19-33)50-43(55)41-13-11-29-53(41)45(57)59-48(7,8)9/h14-25,30,38-41H,10-13,26-29H2,1-9H3,(H,49,51)(H,50,55)/t38?,39?,40-,41+/m0/s1
• InChIKey: DDGAKTCWDUEMQT-HZBKMZFUSA-N
• XLogP: 10.87
• TPSA: 120.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.06
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 67236813) is tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)N2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is DDGAKTCWDUEMQT-HZBKMZFUSA-N. The full InChI is InChI=1S/C48H62N6O5/c1-46(2,3)34-20-24-36(25-21-34)54-38(32-16-14-31(15-17-32)37-30-49-42(51-37)40-12-10-28-52(40)44(56)58-47(4,5)6)26-27-39(54)33-18-22-35(23-19-33)50-43(55)41-13-11-29-53(41)45(57)59-48(7,8)9/h14-25,30,38-41H,10-13,26-29H2,1-9H3,(H,49,51)(H,50,55)/t38?,39?,40-,41+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 803.06 g/mol, XLogP of 10.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67236813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).