(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide

C29H32N4OS — CID 42164678

IUPAC(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N4OS/c1-20(2)30-28(34)27-17-23(35-29-31-25-15-9-10-16-26(25)32-29)18-33(27)19-24(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,20,23-24,27H,17-19H2,1-2H3,(H,30,34)(H,31,32)/t23-,27-/m0/s1
InChIKeyDPRFQQXTEBBHQO-HOFKKMOUSA-N
MW484.67 g/mol
LogP5.45
Rot. Bonds8

About (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 42164678) has the molecular formula C29H32N4OS and a molecular weight of 484.67 g/mol. Its IUPAC name is (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID42164678
Molecular FormulaC29H32N4OS
Molecular Weight484.67 g/mol
Exact Mass484.23
IUPAC Name(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N4OS/c1-20(2)30-28(34)27-17-23(35-29-31-25-15-9-10-16-26(25)32-29)18-33(27)19-24(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,20,23-24,27H,17-19H2,1-2H3,(H,30,34)(H,31,32)/t23-,27-/m0/s1
InChIKeyDPRFQQXTEBBHQO-HOFKKMOUSA-N
XLogP5.45
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 91940268
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 42483347
(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 42165146
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 26361684
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
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CID 42165327
[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 45189083
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 42164869
[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 42375743
(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide
CID 15949044
1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid
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2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide (CID 42164678) is (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1CC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is DPRFQQXTEBBHQO-HOFKKMOUSA-N. The full InChI is InChI=1S/C29H32N4OS/c1-20(2)30-28(34)27-17-23(35-29-31-25-15-9-10-16-26(25)32-29)18-33(27)19-24(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,20,23-24,27H,17-19H2,1-2H3,(H,30,34)(H,31,32)/t23-,27-/m0/s1.
What are the key properties of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 484.67 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42164678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).