tert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C42H46N6O4S2 — CID 90962500

IUPACtert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCCCN(Cc1nc2ccc(-c3cc4cc5sc(-c6ccc7nc(C8CCCN8C(=O)OC(C)(C)C)[nH]c7c6)cc5cc4s3)cc2[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C42H46N6O4S2/c1-8-15-47(39(49)51-41(2,3)4)23-37-43-28-13-11-24(17-30(28)44-37)33-19-26-21-36-27(22-35(26)53-33)20-34(54-36)25-12-14-29-31(18-25)46-38(45-29)32-10-9-16-48(32)40(50)52-42(5,6)7/h11-14,17-22,32H,8-10,15-16,23H2,1-7H3,(H,43,44)(H,45,46)
InChIKeyKBACJLDBBWWILW-UHFFFAOYSA-N
MW763.00 g/mol
LogP11.42
Rot. Bonds7

About tert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90962500) has the molecular formula C42H46N6O4S2 and a molecular weight of 763.00 g/mol. Its IUPAC name is tert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID90962500
Molecular FormulaC42H46N6O4S2
Molecular Weight763.00 g/mol
Exact Mass762.30
IUPAC Nametert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCCCN(Cc1nc2ccc(-c3cc4cc5sc(-c6ccc7nc(C8CCCN8C(=O)OC(C)(C)C)[nH]c7c6)cc5cc4s3)cc2[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C42H46N6O4S2/c1-8-15-47(39(49)51-41(2,3)4)23-37-43-28-13-11-24(17-30(28)44-37)33-19-26-21-36-27(22-35(26)53-33)20-34(54-36)25-12-14-29-31(18-25)46-38(45-29)32-10-9-16-48(32)40(50)52-42(5,6)7/h11-14,17-22,32H,8-10,15-16,23H2,1-7H3,(H,43,44)(H,45,46)
InChIKeyKBACJLDBBWWILW-UHFFFAOYSA-N
XLogP11.42
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.00
LogP ≤ 511.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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 (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 163852665
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-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540214
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
tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 90053601
tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58310363
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-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 170985706
tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67240219
tert-butyl 2-[6-[[N-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540403
tert-butyl (2S)-2-[6-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 130415016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 90962500) is tert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CCCN(Cc1nc2ccc(-c3cc4cc5sc(-c6ccc7nc(C8CCCN8C(=O)OC(C)(C)C)[nH]c7c6)cc5cc4s3)cc2[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is KBACJLDBBWWILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O4S2/c1-8-15-47(39(49)51-41(2,3)4)23-37-43-28-13-11-24(17-30(28)44-37)33-19-26-21-36-27(22-35(26)53-33)20-34(54-36)25-12-14-29-31(18-25)46-38(45-29)32-10-9-16-48(32)40(50)52-42(5,6)7/h11-14,17-22,32H,8-10,15-16,23H2,1-7H3,(H,43,44)(H,45,46).
What are the key properties of tert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 763.00 g/mol, XLogP of 11.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90962500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).