(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)

C29H38F6N6O7 — CID 162323318

IUPAC(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC[C@@H](NC(=O)C(C)(C)N)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N6O3.2C2HF3O2/c1-4-5-13-19(28-24(34)25(2,3)26)22(32)29-20-16-31(17-27-20)21(18-11-7-6-8-12-18)23(33)30-14-9-10-15-30;2*3-2(4,5)1(6)7/h6-8,11-12,16-17,19,21H,4-5,9-10,13-15,26H2,1-3H3,(H,28,34)(H,29,32);2*(H,6,7)/t19-,21?;;/m1../s1
InChIKeySCVQHLHPZMDPBL-XVMCJEMKSA-N
MW696.65 g/mol
LogP3.71
Rot. Bonds10

About (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)

(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162323318) has the molecular formula C29H38F6N6O7 and a molecular weight of 696.65 g/mol. Its IUPAC name is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID162323318
Molecular FormulaC29H38F6N6O7
Molecular Weight696.65 g/mol
Exact Mass696.27
IUPAC Name(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC[C@@H](NC(=O)C(C)(C)N)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N6O3.2C2HF3O2/c1-4-5-13-19(28-24(34)25(2,3)26)22(32)29-20-16-31(17-27-20)21(18-11-7-6-8-12-18)23(33)30-14-9-10-15-30;2*3-2(4,5)1(6)7/h6-8,11-12,16-17,19,21H,4-5,9-10,13-15,26H2,1-3H3,(H,28,34)(H,29,32);2*(H,6,7)/t19-,21?;;/m1../s1
InChIKeySCVQHLHPZMDPBL-XVMCJEMKSA-N
XLogP3.71
TPSA196.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.65
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 20598849
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]-3-thiophen-3-ylpropan-2-yl]propanamide
CID 59975698
2-amino-2-methyl-N-[1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide
CID 20711058
2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(1-naphthalen-2-yl-2-oxo-2-pyrrolidin-1-ylethyl)imidazol-4-yl]-5-phenylpentanamide
CID 20710787
2-amino-N-[(2R)-1-[[1-[2-(azocan-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;sulfane;dihydrochloride
CID 158468349
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid)
CID 159953005
2-amino-2-methyl-N-[1-[[1-[1-(4-methylphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 20711063
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid)
CID 20598872
2-amino-N-[(2R)-1-[[1-[1-(4-ethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride
CID 169432141
2-amino-N-[1-[[1-[2-(3,3-dimethylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 20710988
N-[3-cyclohexyl-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide
CID 20711326
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-1-phenyl-2-(4-propylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride
CID 159609410

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) (CID 162323318) is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) is CCCC[C@@H](NC(=O)C(C)(C)N)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SCVQHLHPZMDPBL-XVMCJEMKSA-N. The full InChI is InChI=1S/C25H36N6O3.2C2HF3O2/c1-4-5-13-19(28-24(34)25(2,3)26)22(32)29-20-16-31(17-27-20)21(18-11-7-6-8-12-18)23(33)30-14-9-10-15-30;2*3-2(4,5)1(6)7/h6-8,11-12,16-17,19,21H,4-5,9-10,13-15,26H2,1-3H3,(H,28,34)(H,29,32);2*(H,6,7)/t19-,21?;;/m1../s1.
What are the key properties of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)?
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 696.65 g/mol, XLogP of 3.71, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162323318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).