2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid

C22H30F3N5O3 — CID 90045316

IUPAC2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESC[C@H](N(Cc1ccc2c(c1)nc(N)n2CC1CCCN1C(=O)O)C(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C22H30F3N5O3/c1-13(21(2,3)4)29(18(31)22(23,24)25)11-14-7-8-17-16(10-14)27-19(26)30(17)12-15-6-5-9-28(15)20(32)33/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H2,26,27)(H,32,33)/t13-,15?/m0/s1
InChIKeyVWEHRCMMOZRGDW-CFMCSPIPSA-N
MW469.51 g/mol
LogP4.09
Rot. Bonds5

About 2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid

2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 90045316) has the molecular formula C22H30F3N5O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID90045316
Molecular FormulaC22H30F3N5O3
Molecular Weight469.51 g/mol
Exact Mass469.23
IUPAC Name2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESC[C@H](N(Cc1ccc2c(c1)nc(N)n2CC1CCCN1C(=O)O)C(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C22H30F3N5O3/c1-13(21(2,3)4)29(18(31)22(23,24)25)11-14-7-8-17-16(10-14)27-19(26)30(17)12-15-6-5-9-28(15)20(32)33/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H2,26,27)(H,32,33)/t13-,15?/m0/s1
InChIKeyVWEHRCMMOZRGDW-CFMCSPIPSA-N
XLogP4.09
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 90045076
tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 90077536
[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
CID 90045285
4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide
CID 90045067
4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide
CID 90045116
benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 118290719
4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide
CID 90044226
tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 131743444
4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide
CID 90045425
4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide
CID 90045454
2-[[2-cyclopropyl-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 146256841
5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazol-2-amine
CID 66081003

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid (CID 90045316) is 2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid is C[C@H](N(Cc1ccc2c(c1)nc(N)n2CC1CCCN1C(=O)O)C(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is VWEHRCMMOZRGDW-CFMCSPIPSA-N. The full InChI is InChI=1S/C22H30F3N5O3/c1-13(21(2,3)4)29(18(31)22(23,24)25)11-14-7-8-17-16(10-14)27-19(26)30(17)12-15-6-5-9-28(15)20(32)33/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H2,26,27)(H,32,33)/t13-,15?/m0/s1.
What are the key properties of 2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid?
2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 469.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90045316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).