(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C25H30N4OS — CID 42169835

IUPAC(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC2CC2)cc1
InChIInChI=1S/C25H30N4OS/c1-16(2)18-9-7-17(8-10-18)14-29-15-20(13-23(29)24(30)26-19-11-12-19)31-25-27-21-5-3-4-6-22(21)28-25/h3-10,16,19-20,23H,11-15H2,1-2H3,(H,26,30)(H,27,28)/t20-,23-/m0/s1
InChIKeyBRFQLBYHWIJTPE-REWPJTCUSA-N
MW434.61 g/mol
LogP4.70
Rot. Bonds7

About (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 42169835) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID42169835
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC2CC2)cc1
InChIInChI=1S/C25H30N4OS/c1-16(2)18-9-7-17(8-10-18)14-29-15-20(13-23(29)24(30)26-19-11-12-19)31-25-27-21-5-3-4-6-22(21)28-25/h3-10,16,19-20,23H,11-15H2,1-2H3,(H,26,30)(H,27,28)/t20-,23-/m0/s1
InChIKeyBRFQLBYHWIJTPE-REWPJTCUSA-N
XLogP4.70
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 42164678
(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-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 42165327
(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,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,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 42375743
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentylpropanamide
CID 2627561
[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 45179556
(2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 59977535

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 42169835) is (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC2CC2)cc1.
What is the InChIKey of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is BRFQLBYHWIJTPE-REWPJTCUSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-16(2)18-9-7-17(8-10-18)14-29-15-20(13-23(29)24(30)26-19-11-12-19)31-25-27-21-5-3-4-6-22(21)28-25/h3-10,16,19-20,23H,11-15H2,1-2H3,(H,26,30)(H,27,28)/t20-,23-/m0/s1.
What are the key properties of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 434.61 g/mol, XLogP of 4.70, 7 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)-N-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42169835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).