tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C36H42N8O4 — CID 70648905

IUPACtert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)nnc3c2)[nH]1
InChIInChI=1S/C36H42N8O4/c1-35(2,3)47-33(45)43-15-7-9-29(43)31-37-20-28(40-31)23-12-11-21-17-25(41-42-26(21)18-23)22-13-14-24-27(19-22)39-32(38-24)30-10-8-16-44(30)34(46)48-36(4,5)6/h11-14,17-20,29-30H,7-10,15-16H2,1-6H3,(H,37,40)(H,38,39)/t29-,30-/m0/s1
InChIKeyWSYRJAOKOAHQTJ-KYJUHHDHSA-N
MW650.78 g/mol
LogP7.71
Rot. Bonds4

About tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 70648905) has the molecular formula C36H42N8O4 and a molecular weight of 650.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID70648905
Molecular FormulaC36H42N8O4
Molecular Weight650.78 g/mol
Exact Mass650.33
IUPAC Nametert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)nnc3c2)[nH]1
InChIInChI=1S/C36H42N8O4/c1-35(2,3)47-33(45)43-15-7-9-29(43)31-37-20-28(40-31)23-12-11-21-17-25(41-42-26(21)18-23)22-13-14-24-27(19-22)39-32(38-24)30-10-8-16-44(30)34(46)48-36(4,5)6/h11-14,17-20,29-30H,7-10,15-16H2,1-6H3,(H,37,40)(H,38,39)/t29-,30-/m0/s1
InChIKeyWSYRJAOKOAHQTJ-KYJUHHDHSA-N
XLogP7.71
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[6-[5-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 123246812
2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66982317
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 70649232
tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 76758761
tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67681777
tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67991457
tert-butyl (2S)-2-[5-(2-chloroquinolin-6-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 86670854
methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 77384218
tert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate
CID 123516483
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 70648905) is tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)nnc3c2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is WSYRJAOKOAHQTJ-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H42N8O4/c1-35(2,3)47-33(45)43-15-7-9-29(43)31-37-20-28(40-31)23-12-11-21-17-25(41-42-26(21)18-23)22-13-14-24-27(19-22)39-32(38-24)30-10-8-16-44(30)34(46)48-36(4,5)6/h11-14,17-20,29-30H,7-10,15-16H2,1-6H3,(H,37,40)(H,38,39)/t29-,30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 650.78 g/mol, XLogP of 7.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70648905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).