tert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate

C42H60N6O4 — CID 58812840

IUPACtert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN(C(=O)N2CCC(N3CCCCC3)CC2)[C@@H](c2nc(-c3ccccc3)cn2Cc2ccccc2)C(C)(C)C)[C@@H](O)C1
InChIInChI=1S/C42H60N6O4/c1-41(2,3)37(38-43-35(32-18-12-8-13-19-32)29-46(38)26-31-16-10-7-11-17-31)48(28-33-27-47(30-36(33)49)40(51)52-42(4,5)6)39(50)45-24-20-34(21-25-45)44-22-14-9-15-23-44/h7-8,10-13,16-19,29,33-34,36-37,49H,9,14-15,20-28,30H2,1-6H3/t33?,36-,37-/m0/s1
InChIKeyQRDNXYMMGMBIOM-NWENCFRDSA-N
MW712.98 g/mol
LogP7.29
Rot. Bonds8

About tert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 58812840) has the molecular formula C42H60N6O4 and a molecular weight of 712.98 g/mol. Its IUPAC name is tert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID58812840
Molecular FormulaC42H60N6O4
Molecular Weight712.98 g/mol
Exact Mass712.47
IUPAC Nametert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN(C(=O)N2CCC(N3CCCCC3)CC2)[C@@H](c2nc(-c3ccccc3)cn2Cc2ccccc2)C(C)(C)C)[C@@H](O)C1
InChIInChI=1S/C42H60N6O4/c1-41(2,3)37(38-43-35(32-18-12-8-13-19-32)29-46(38)26-31-16-10-7-11-17-31)48(28-33-27-47(30-36(33)49)40(51)52-42(4,5)6)39(50)45-24-20-34(21-25-45)44-22-14-9-15-23-44/h7-8,10-13,16-19,29,33-34,36-37,49H,9,14-15,20-28,30H2,1-6H3/t33?,36-,37-/m0/s1
InChIKeyQRDNXYMMGMBIOM-NWENCFRDSA-N
XLogP7.29
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.98
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate (CID 58812840) is tert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CN(C(=O)N2CCC(N3CCCCC3)CC2)[C@@H](c2nc(-c3ccccc3)cn2Cc2ccccc2)C(C)(C)C)[C@@H](O)C1.
What is the InChIKey of tert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is QRDNXYMMGMBIOM-NWENCFRDSA-N. The full InChI is InChI=1S/C42H60N6O4/c1-41(2,3)37(38-43-35(32-18-12-8-13-19-32)29-46(38)26-31-16-10-7-11-17-31)48(28-33-27-47(30-36(33)49)40(51)52-42(4,5)6)39(50)45-24-20-34(21-25-45)44-22-14-9-15-23-44/h7-8,10-13,16-19,29,33-34,36-37,49H,9,14-15,20-28,30H2,1-6H3/t33?,36-,37-/m0/s1.
What are the key properties of tert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 712.98 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-3-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(4-piperidin-1-ylpiperidine-1-carbonyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58812840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).