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

C34H41FN8O4 — CID 24950146

IUPACtert-butyl (2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)c(F)c3)nc2)[nH]1
InChIInChI=1S/C34H41FN8O4/c1-33(2,3)46-31(44)42-13-7-9-26(42)29-38-18-24(40-29)21-16-36-28(37-17-21)20-11-12-22(23(35)15-20)25-19-39-30(41-25)27-10-8-14-43(27)32(45)47-34(4,5)6/h11-12,15-19,26-27H,7-10,13-14H2,1-6H3,(H,38,40)(H,39,41)/t26-,27-/m0/s1
InChIKeyNPLQQAGFTZTDAJ-SVBPBHIXSA-N
MW644.75 g/mol
LogP7.21
Rot. Bonds5

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

tert-butyl (2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 24950146) has the molecular formula C34H41FN8O4 and a molecular weight of 644.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID24950146
Molecular FormulaC34H41FN8O4
Molecular Weight644.75 g/mol
Exact Mass644.32
IUPAC Nametert-butyl (2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)c(F)c3)nc2)[nH]1
InChIInChI=1S/C34H41FN8O4/c1-33(2,3)46-31(44)42-13-7-9-26(42)29-38-18-24(40-29)21-16-36-28(37-17-21)20-11-12-22(23(35)15-20)25-19-39-30(41-25)27-10-8-14-43(27)32(45)47-34(4,5)6/h11-12,15-19,26-27H,7-10,13-14H2,1-6H3,(H,38,40)(H,39,41)/t26-,27-/m0/s1
InChIKeyNPLQQAGFTZTDAJ-SVBPBHIXSA-N
XLogP7.21
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]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-[2-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 24950146) is tert-butyl (2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)c(F)c3)nc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is NPLQQAGFTZTDAJ-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H41FN8O4/c1-33(2,3)46-31(44)42-13-7-9-26(42)29-38-18-24(40-29)21-16-36-28(37-17-21)20-11-12-22(23(35)15-20)25-19-39-30(41-25)27-10-8-14-43(27)32(45)47-34(4,5)6/h11-12,15-19,26-27H,7-10,13-14H2,1-6H3,(H,38,40)(H,39,41)/t26-,27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 644.75 g/mol, XLogP of 7.21, 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-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24950146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).