tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C39H53N7O4 — CID 70877529

About tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 70877529) has the molecular formula C39H53N7O4 and a molecular weight of 683.90 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 70877529
• Molecular Formula: C39H53N7O4
• Molecular Weight: 683.90 g/mol
• Exact Mass: 683.42
• IUPAC Name: tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2ccc3nc(C4CCC(c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)CC4)ccc3c2)N1
• InChI: InChI=1S/C39H53N7O4/c1-38(2,3)49-36(47)45-19-7-9-32(45)34-40-22-30(43-34)25-13-11-24(12-14-25)28-17-15-26-21-27(16-18-29(26)42-28)31-23-41-35(44-31)33-10-8-20-46(33)37(48)50-39(4,5)6/h15-18,21-22,24-25,31-33H,7-14,19-20,23H2,1-6H3,(H,40,43)(H,41,44)/t24?,25?,31?,32-,33-/m0/s1
• InChIKey: VTZRDANSUZKQEU-BFUWOBNJSA-N
• XLogP: 7.91
• TPSA: 125.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.90
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 70877529) is tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2ccc3nc(C4CCC(c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)CC4)ccc3c2)N1.

What is the InChIKey of tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is VTZRDANSUZKQEU-BFUWOBNJSA-N. The full InChI is InChI=1S/C39H53N7O4/c1-38(2,3)49-36(47)45-19-7-9-32(45)34-40-22-30(43-34)25-13-11-24(12-14-25)28-17-15-26-21-27(16-18-29(26)42-28)31-23-41-35(44-31)33-10-8-20-46(33)37(48)50-39(4,5)6/h15-18,21-22,24-25,31-33H,7-14,19-20,23H2,1-6H3,(H,40,43)(H,41,44)/t24?,25?,31?,32-,33-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 683.90 g/mol, XLogP of 7.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70877529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).