tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate

C37H43N5O8S — CID 59324777

About tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 59324777) has the molecular formula C37H43N5O8S and a molecular weight of 717.85 g/mol. Its IUPAC name is tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
• PubChem CID: 59324777
• Molecular Formula: C37H43N5O8S
• Molecular Weight: 717.85 g/mol
• Exact Mass: 717.28
• IUPAC Name: tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
• SMILES: COC(=O)c1ccc(S(=O)(=O)N2CCCC(n3cnc(C(=O)N4CCN(C(=O)OC(C)(C)C)C[C@H]4Cc4ccccc4)c3-c3ccccc3)C2)o1
• InChI: InChI=1S/C37H43N5O8S/c1-37(2,3)50-36(45)39-20-21-41(29(23-39)22-26-12-7-5-8-13-26)34(43)32-33(27-14-9-6-10-15-27)42(25-38-32)28-16-11-19-40(24-28)51(46,47)31-18-17-30(49-31)35(44)48-4/h5-10,12-15,17-18,25,28-29H,11,16,19-24H2,1-4H3/t28?,29-/m1/s1
• InChIKey: HFLFIKOCSDRZIX-YPJJGMIRSA-N
• XLogP: 5.26
• TPSA: 144.49 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.85
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate (CID 59324777) is tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCCC(n3cnc(C(=O)N4CCN(C(=O)OC(C)(C)C)C[C@H]4Cc4ccccc4)c3-c3ccccc3)C2)o1.

What is the InChIKey of tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?

The InChIKey is HFLFIKOCSDRZIX-YPJJGMIRSA-N. The full InChI is InChI=1S/C37H43N5O8S/c1-37(2,3)50-36(45)39-20-21-41(29(23-39)22-26-12-7-5-8-13-26)34(43)32-33(27-14-9-6-10-15-27)42(25-38-32)28-16-11-19-40(24-28)51(46,47)31-18-17-30(49-31)35(44)48-4/h5-10,12-15,17-18,25,28-29H,11,16,19-24H2,1-4H3/t28?,29-/m1/s1.

What are the key properties of tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?

tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 717.85 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59324777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).