(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide

C27H30N4O2S — CID 42165146

IUPAC(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOc1ccc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)c2ccccc12
InChIInChI=1S/C27H30N4O2S/c1-17(2)28-26(32)24-14-19(34-27-29-22-10-6-7-11-23(22)30-27)16-31(24)15-18-12-13-25(33-3)21-9-5-4-8-20(18)21/h4-13,17,19,24H,14-16H2,1-3H3,(H,28,32)(H,29,30)/t19-,24+/m1/s1
InChIKeyNHFZSCFXMPQIPJ-DVECYGJZSA-N
MW474.63 g/mol
LogP4.98
Rot. Bonds7

About (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 42165146) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID42165146
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Name(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOc1ccc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)c2ccccc12
InChIInChI=1S/C27H30N4O2S/c1-17(2)28-26(32)24-14-19(34-27-29-22-10-6-7-11-23(22)30-27)16-31(24)15-18-12-13-25(33-3)21-9-5-4-8-20(18)21/h4-13,17,19,24H,14-16H2,1-3H3,(H,28,32)(H,29,30)/t19-,24+/m1/s1
InChIKeyNHFZSCFXMPQIPJ-DVECYGJZSA-N
XLogP4.98
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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,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
CID 42169835
(2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 45185145
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 42165327
[(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 42472055
[(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
2-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 18191831

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide (CID 42165146) is (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide is COc1ccc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)c2ccccc12.
What is the InChIKey of (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is NHFZSCFXMPQIPJ-DVECYGJZSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-17(2)28-26(32)24-14-19(34-27-29-22-10-6-7-11-23(22)30-27)16-31(24)15-18-12-13-25(33-3)21-9-5-4-8-20(18)21/h4-13,17,19,24H,14-16H2,1-3H3,(H,28,32)(H,29,30)/t19-,24+/m1/s1.
What are the key properties of (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42165146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).