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

C35H43N7O4 — CID 24950646

IUPACtert-butyl (2S)-2-[5-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1
InChIInChI=1S/C35H43N7O4/c1-34(2,3)45-32(43)41-17-7-9-28(41)30-37-20-26(39-30)23-13-11-22(12-14-23)25-16-15-24(19-36-25)27-21-38-31(40-27)29-10-8-18-42(29)33(44)46-35(4,5)6/h11-16,19-21,28-29H,7-10,17-18H2,1-6H3,(H,37,39)(H,38,40)/t28-,29-/m0/s1
InChIKeyFQSPYBCOCALUHG-VMPREFPWSA-N
MW625.77 g/mol
LogP7.67
Rot. Bonds5

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

tert-butyl (2S)-2-[5-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 24950646) has the molecular formula C35H43N7O4 and a molecular weight of 625.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID24950646
Molecular FormulaC35H43N7O4
Molecular Weight625.77 g/mol
Exact Mass625.34
IUPAC Nametert-butyl (2S)-2-[5-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1
InChIInChI=1S/C35H43N7O4/c1-34(2,3)45-32(43)41-17-7-9-28(41)30-37-20-26(39-30)23-13-11-22(12-14-23)25-16-15-24(19-36-25)27-21-38-31(40-27)29-10-8-18-42(29)33(44)46-35(4,5)6/h11-16,19-21,28-29H,7-10,17-18H2,1-6H3,(H,37,39)(H,38,40)/t28-,29-/m0/s1
InChIKeyFQSPYBCOCALUHG-VMPREFPWSA-N
XLogP7.67
TPSA129.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[5-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 24950646) is tert-butyl (2S)-2-[5-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FQSPYBCOCALUHG-VMPREFPWSA-N. The full InChI is InChI=1S/C35H43N7O4/c1-34(2,3)45-32(43)41-17-7-9-28(41)30-37-20-26(39-30)23-13-11-22(12-14-23)25-16-15-24(19-36-25)27-21-38-31(40-27)29-10-8-18-42(29)33(44)46-35(4,5)6/h11-16,19-21,28-29H,7-10,17-18H2,1-6H3,(H,37,39)(H,38,40)/t28-,29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 625.77 g/mol, XLogP of 7.67, 5 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-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24950646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).