(2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide

C24H30N4O — CID 164972635

IUPAC(2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide
SMILESCc1ccc(N2CC[C@@H](NC(=O)[C@@H](C)[C@H](C)c3nc4ccccc4[nH]3)C2)cc1C
InChIInChI=1S/C24H30N4O/c1-15-9-10-20(13-16(15)2)28-12-11-19(14-28)25-24(29)18(4)17(3)23-26-21-7-5-6-8-22(21)27-23/h5-10,13,17-19H,11-12,14H2,1-4H3,(H,25,29)(H,26,27)/t17-,18-,19+/m0/s1
InChIKeyDIJGNZPSNPEJAA-GBESFXJTSA-N
MW390.53 g/mol
LogP4.31
Rot. Bonds5

About (2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide

(2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide (PubChem CID 164972635) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is (2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide
PubChem CID164972635
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name(2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide
SMILESCc1ccc(N2CC[C@@H](NC(=O)[C@@H](C)[C@H](C)c3nc4ccccc4[nH]3)C2)cc1C
InChIInChI=1S/C24H30N4O/c1-15-9-10-20(13-16(15)2)28-12-11-19(14-28)25-24(29)18(4)17(3)23-26-21-7-5-6-8-22(21)27-23/h5-10,13,17-19H,11-12,14H2,1-4H3,(H,25,29)(H,26,27)/t17-,18-,19+/m0/s1
InChIKeyDIJGNZPSNPEJAA-GBESFXJTSA-N
XLogP4.31
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide
CID 165051063
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 167587677
2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 164964194
2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid
CID 146145486
tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632096
1-(2-bromophenyl)-3-[1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]urea
CID 22327593
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 78776040
N-[4-[4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]-4-methoxybenzamide
CID 42318665
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-ethylpyrrolidine-1-carboxamide
CID 124589881
2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide
CID 153395296
N-[1-(3,4-dimethylphenyl)-5-methylpiperidin-3-yl]-2-methylpropanamide
CID 112542777
N-[1-(3-fluorophenyl)pyrrolidin-3-yl]-2-methylpropanamide
CID 110478479

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide?
The IUPAC name of (2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide (CID 164972635) is (2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide.
What is the SMILES notation for (2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide?
The canonical SMILES for (2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide is Cc1ccc(N2CC[C@@H](NC(=O)[C@@H](C)[C@H](C)c3nc4ccccc4[nH]3)C2)cc1C.
What is the InChIKey of (2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide?
The InChIKey is DIJGNZPSNPEJAA-GBESFXJTSA-N. The full InChI is InChI=1S/C24H30N4O/c1-15-9-10-20(13-16(15)2)28-12-11-19(14-28)25-24(29)18(4)17(3)23-26-21-7-5-6-8-22(21)27-23/h5-10,13,17-19H,11-12,14H2,1-4H3,(H,25,29)(H,26,27)/t17-,18-,19+/m0/s1.
What are the key properties of (2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide?
(2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide has a molecular weight of 390.53 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide is sourced from PubChem (CID 164972635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).