tert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C36H46N6O4 — CID 59450038

IUPACtert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(CCc2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1
InChIInChI=1S/C36H46N6O4/c1-35(2,3)45-33(43)41-19-7-9-29(41)31-37-22-26(38-31)17-13-23-11-14-24(15-12-23)25-16-18-27-28(21-25)40-32(39-27)30-10-8-20-42(30)34(44)46-36(4,5)6/h11-12,14-16,18,21-22,29-30H,7-10,13,17,19-20H2,1-6H3,(H,37,38)(H,39,40)/t29-,30-/m0/s1
InChIKeyZAMORZWXHYQVNW-KYJUHHDHSA-N
MW626.80 g/mol
LogP7.88
Rot. Bonds6

About tert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59450038) has the molecular formula C36H46N6O4 and a molecular weight of 626.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59450038
Molecular FormulaC36H46N6O4
Molecular Weight626.80 g/mol
Exact Mass626.36
IUPAC Nametert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(CCc2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1
InChIInChI=1S/C36H46N6O4/c1-35(2,3)45-33(43)41-19-7-9-29(41)31-37-22-26(38-31)17-13-23-11-14-24(15-12-23)25-16-18-27-28(21-25)40-32(39-27)30-10-8-20-42(30)34(44)46-36(4,5)6/h11-12,14-16,18,21-22,29-30H,7-10,13,17,19-20H2,1-6H3,(H,37,38)(H,39,40)/t29-,30-/m0/s1
InChIKeyZAMORZWXHYQVNW-KYJUHHDHSA-N
XLogP7.88
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 59450038) is tert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(CCc2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZAMORZWXHYQVNW-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H46N6O4/c1-35(2,3)45-33(43)41-19-7-9-29(41)31-37-22-26(38-31)17-13-23-11-14-24(15-12-23)25-16-18-27-28(21-25)40-32(39-27)30-10-8-20-42(30)34(44)46-36(4,5)6/h11-12,14-16,18,21-22,29-30H,7-10,13,17,19-20H2,1-6H3,(H,37,38)(H,39,40)/t29-,30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 626.80 g/mol, XLogP of 7.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59450038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).