(4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one

C30H33N3O — CID 39115890

IUPAC(4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc([C@@H](C)CC)cc3)CC2=O)cc1
InChIInChI=1S/C30H33N3O/c1-4-21(3)24-14-10-23(11-15-24)19-33-28-9-7-6-8-27(28)31-30(33)25-18-29(34)32(20-25)26-16-12-22(5-2)13-17-26/h6-17,21,25H,4-5,18-20H2,1-3H3/t21-,25-/m0/s1
InChIKeyPGAGDPGUBOSZLH-OFVILXPXSA-N
MW451.61 g/mol
LogP6.68
Rot. Bonds7

About (4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one

(4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one (PubChem CID 39115890) has the molecular formula C30H33N3O and a molecular weight of 451.61 g/mol. Its IUPAC name is (4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
PubChem CID39115890
Molecular FormulaC30H33N3O
Molecular Weight451.61 g/mol
Exact Mass451.26
IUPAC Name(4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc([C@@H](C)CC)cc3)CC2=O)cc1
InChIInChI=1S/C30H33N3O/c1-4-21(3)24-14-10-23(11-15-24)19-33-28-9-7-6-8-27(28)31-30(33)25-18-29(34)32(20-25)26-16-12-22(5-2)13-17-26/h6-17,21,25H,4-5,18-20H2,1-3H3/t21-,25-/m0/s1
InChIKeyPGAGDPGUBOSZLH-OFVILXPXSA-N
XLogP6.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
CID 40841199
(4S)-1-(4-ethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 35180053
(4R)-4-(1-ethylbenzimidazol-2-yl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 6941280
1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004697
(4R)-1-(4-methoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812436
(4R)-1-(4-methylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40504930
1-(4-chlorophenyl)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18889051
(4S)-4-(1-butylbenzimidazol-2-yl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 7080382
(4R)-1-(4-ethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7080385
1-(3,4-dimethylphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004330
(4S)-1-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40792530
4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17004549

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one (CID 39115890) is (4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one is CCc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc([C@@H](C)CC)cc3)CC2=O)cc1.
What is the InChIKey of (4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
The InChIKey is PGAGDPGUBOSZLH-OFVILXPXSA-N. The full InChI is InChI=1S/C30H33N3O/c1-4-21(3)24-14-10-23(11-15-24)19-33-28-9-7-6-8-27(28)31-30(33)25-18-29(34)32(20-25)26-16-12-22(5-2)13-17-26/h6-17,21,25H,4-5,18-20H2,1-3H3/t21-,25-/m0/s1.
What are the key properties of (4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
(4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one has a molecular weight of 451.61 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 39115890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).