(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide

C24H27ClN4OS — CID 91940268

IUPAC(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1CC(Cl)=Cc1ccccc1
InChIInChI=1S/C24H27ClN4OS/c1-16(2)26-23(30)22-13-19(31-24-27-20-10-6-7-11-21(20)28-24)15-29(22)14-18(25)12-17-8-4-3-5-9-17/h3-12,16,19,22H,13-15H2,1-2H3,(H,26,30)(H,27,28)/t19-,22-/m0/s1
InChIKeyBDVOCZXVTDOKBY-UGKGYDQZSA-N
MW455.03 g/mol
LogP4.90
Rot. Bonds7

About (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 91940268) has the molecular formula C24H27ClN4OS and a molecular weight of 455.03 g/mol. Its IUPAC name is (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID91940268
Molecular FormulaC24H27ClN4OS
Molecular Weight455.03 g/mol
Exact Mass454.16
IUPAC Name(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1CC(Cl)=Cc1ccccc1
InChIInChI=1S/C24H27ClN4OS/c1-16(2)26-23(30)22-13-19(31-24-27-20-10-6-7-11-21(20)28-24)15-29(22)14-18(25)12-17-8-4-3-5-9-17/h3-12,16,19,22H,13-15H2,1-2H3,(H,26,30)(H,27,28)/t19-,22-/m0/s1
InChIKeyBDVOCZXVTDOKBY-UGKGYDQZSA-N
XLogP4.90
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.03
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide (CID 91940268) is (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1CC(Cl)=Cc1ccccc1.
What is the InChIKey of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is BDVOCZXVTDOKBY-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H27ClN4OS/c1-16(2)26-23(30)22-13-19(31-24-27-20-10-6-7-11-21(20)28-24)15-29(22)14-18(25)12-17-8-4-3-5-9-17/h3-12,16,19,22H,13-15H2,1-2H3,(H,26,30)(H,27,28)/t19-,22-/m0/s1.
What are the key properties of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 455.03 g/mol, XLogP of 4.90, 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)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 91940268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).