3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane

C38H50N8O2S2 — CID 161235105

IUPAC3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane
SMILESCN(C)CCC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)CCN(C)C)[nH]c5c4)cc3)cc2[nH]1.S.S
InChIInChI=1S/C38H46N8O2.2H2S/c1-43(2)21-17-35(47)45-19-5-7-33(45)37-39-29-15-13-27(23-31(29)41-37)25-9-11-26(12-10-25)28-14-16-30-32(24-28)42-38(40-30)34-8-6-20-46(34)36(48)18-22-44(3)4;;/h9-16,23-24,33-34H,5-8,17-22H2,1-4H3,(H,39,41)(H,40,42);2*1H2/t33-,34-;;/m0../s1
InChIKeyUZGLBFPKYFPEMM-QNMHLEHBSA-N
MW715.01 g/mol
LogP6.23
Rot. Bonds10

About 3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane

3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane (PubChem CID 161235105) has the molecular formula C38H50N8O2S2 and a molecular weight of 715.01 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane.

Molecular Properties

Compound Name3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane
PubChem CID161235105
Molecular FormulaC38H50N8O2S2
Molecular Weight715.01 g/mol
Exact Mass714.35
IUPAC Name3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane
SMILESCN(C)CCC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)CCN(C)C)[nH]c5c4)cc3)cc2[nH]1.S.S
InChIInChI=1S/C38H46N8O2.2H2S/c1-43(2)21-17-35(47)45-19-5-7-33(45)37-39-29-15-13-27(23-31(29)41-37)25-9-11-26(12-10-25)28-14-16-30-32(24-28)42-38(40-30)34-8-6-20-46(34)36(48)18-22-44(3)4;;/h9-16,23-24,33-34H,5-8,17-22H2,1-4H3,(H,39,41)(H,40,42);2*1H2/t33-,34-;;/m0../s1
InChIKeyUZGLBFPKYFPEMM-QNMHLEHBSA-N
XLogP6.23
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.01
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane with MolForge

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Related Compounds

2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 160567212
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
3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 67889147
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
3-ethoxy-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 70753192
N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 52917717
[(2S)-2-[6-[4-[2-[(2S)-1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone;sulfane
CID 158707826
methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 58348485
[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 46869079
N-tert-butyl-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide
CID 141292306
methyl N-[(2S)-1-[2-[6-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86576711
2-[2-(1,1-difluoroethoxy)phenyl]-1-[2-[6-[4-[2-[1-[2-[2-(1,1-difluoropropoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 123342427

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane?
The IUPAC name of 3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane (CID 161235105) is 3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane.
What is the SMILES notation for 3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane?
The canonical SMILES for 3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane is CN(C)CCC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)CCN(C)C)[nH]c5c4)cc3)cc2[nH]1.S.S.
What is the InChIKey of 3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane?
The InChIKey is UZGLBFPKYFPEMM-QNMHLEHBSA-N. The full InChI is InChI=1S/C38H46N8O2.2H2S/c1-43(2)21-17-35(47)45-19-5-7-33(45)37-39-29-15-13-27(23-31(29)41-37)25-9-11-26(12-10-25)28-14-16-30-32(24-28)42-38(40-30)34-8-6-20-46(34)36(48)18-22-44(3)4;;/h9-16,23-24,33-34H,5-8,17-22H2,1-4H3,(H,39,41)(H,40,42);2*1H2/t33-,34-;;/m0../s1.
What are the key properties of 3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane?
3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane has a molecular weight of 715.01 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane is sourced from PubChem (CID 161235105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).