tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C41H46N6O2 — CID 158728801

IUPACtert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3nnc(-c4ccc5nc(C6CCCC6)[nH]c5c4)c4c3C3CCC4CC3)cc2)C1
InChIInChI=1S/C41H46N6O2/c1-41(2,3)49-40(48)47-20-6-9-34(47)33-22-30(23-42-33)24-10-16-27(17-11-24)37-35-25-12-14-26(15-13-25)36(35)38(46-45-37)29-18-19-31-32(21-29)44-39(43-31)28-7-4-5-8-28/h10-11,16-19,21,23,25-26,28,34H,4-9,12-15,20,22H2,1-3H3,(H,43,44)/t25?,26?,34-/m0/s1
InChIKeyZWMYKCALPSFFAK-BVYPBUKXSA-N
MW654.86 g/mol
LogP9.68
Rot. Bonds5

About tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158728801) has the molecular formula C41H46N6O2 and a molecular weight of 654.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID158728801
Molecular FormulaC41H46N6O2
Molecular Weight654.86 g/mol
Exact Mass654.37
IUPAC Nametert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3nnc(-c4ccc5nc(C6CCCC6)[nH]c5c4)c4c3C3CCC4CC3)cc2)C1
InChIInChI=1S/C41H46N6O2/c1-41(2,3)49-40(48)47-20-6-9-34(47)33-22-30(23-42-33)24-10-16-27(17-11-24)37-35-25-12-14-26(15-13-25)36(35)38(46-45-37)29-18-19-31-32(21-29)44-39(43-31)28-7-4-5-8-28/h10-11,16-19,21,23,25-26,28,34H,4-9,12-15,20,22H2,1-3H3,(H,43,44)/t25?,26?,34-/m0/s1
InChIKeyZWMYKCALPSFFAK-BVYPBUKXSA-N
XLogP9.68
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58384766
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CID 90053601
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
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 (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 161397328
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CID 160574184
tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58316320
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CID 158964113
tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 158325219
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
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CID 159580981

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 158728801) is tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3nnc(-c4ccc5nc(C6CCCC6)[nH]c5c4)c4c3C3CCC4CC3)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZWMYKCALPSFFAK-BVYPBUKXSA-N. The full InChI is InChI=1S/C41H46N6O2/c1-41(2,3)49-40(48)47-20-6-9-34(47)33-22-30(23-42-33)24-10-16-27(17-11-24)37-35-25-12-14-26(15-13-25)36(35)38(46-45-37)29-18-19-31-32(21-29)44-39(43-31)28-7-4-5-8-28/h10-11,16-19,21,23,25-26,28,34H,4-9,12-15,20,22H2,1-3H3,(H,43,44)/t25?,26?,34-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 654.86 g/mol, XLogP of 9.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158728801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).