[(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

C40H42N8O4S2 — CID 158707826

IUPAC[(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
SMILESCc1nc(C(=O)N2CCC[C@H]2c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)c7nc(C)oc7C)[nH]c6c5)cc4)cc3[nH]2)c(C)o1.S.S
InChIInChI=1S/C40H38N8O4.2H2S/c1-21-35(41-23(3)51-21)39(49)47-17-5-7-33(47)37-43-29-15-13-27(19-31(29)45-37)25-9-11-26(12-10-25)28-14-16-30-32(20-28)46-38(44-30)34-8-6-18-48(34)40(50)36-22(2)52-24(4)42-36;;/h9-16,19-20,33-34H,5-8,17-18H2,1-4H3,(H,43,45)(H,44,46);2*1H2/t33-,34-;;/m0../s1
InChIKeyIIIMAJPMAKHHEA-QNMHLEHBSA-N
MW762.96 g/mol
LogP8.16
Rot. Bonds6

About [(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

[(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 (PubChem CID 158707826) has the molecular formula C40H42N8O4S2 and a molecular weight of 762.96 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID158707826
Molecular FormulaC40H42N8O4S2
Molecular Weight762.96 g/mol
Exact Mass762.28
IUPAC Name[(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
SMILESCc1nc(C(=O)N2CCC[C@H]2c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)c7nc(C)oc7C)[nH]c6c5)cc4)cc3[nH]2)c(C)o1.S.S
InChIInChI=1S/C40H38N8O4.2H2S/c1-21-35(41-23(3)51-21)39(49)47-17-5-7-33(47)37-43-29-15-13-27(19-31(29)45-37)25-9-11-26(12-10-25)28-14-16-30-32(20-28)46-38(44-30)34-8-6-18-48(34)40(50)36-22(2)52-24(4)42-36;;/h9-16,19-20,33-34H,5-8,17-18H2,1-4H3,(H,43,45)(H,44,46);2*1H2/t33-,34-;;/m0../s1
InChIKeyIIIMAJPMAKHHEA-QNMHLEHBSA-N
XLogP8.16
TPSA150.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.96
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 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
[(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
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
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
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
[2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 118127361
N-tert-butyl-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide
CID 141292306
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
isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 60612000
tert-butyl (2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611198
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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc(C(=O)N2CCC[C@H]2c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)c7nc(C)oc7C)[nH]c6c5)cc4)cc3[nH]2)c(C)o1.S.S.
What is the InChIKey of [(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?
The InChIKey is IIIMAJPMAKHHEA-QNMHLEHBSA-N. The full InChI is InChI=1S/C40H38N8O4.2H2S/c1-21-35(41-23(3)51-21)39(49)47-17-5-7-33(47)37-43-29-15-13-27(19-31(29)45-37)25-9-11-26(12-10-25)28-14-16-30-32(20-28)46-38(44-30)34-8-6-18-48(34)40(50)36-22(2)52-24(4)42-36;;/h9-16,19-20,33-34H,5-8,17-18H2,1-4H3,(H,43,45)(H,44,46);2*1H2/t33-,34-;;/m0../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 762.96 g/mol, XLogP of 8.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 158707826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).