2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C40H42F6N6O6 — CID 162193780

IUPAC2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C)(C(=O)N2CCCC2)c2ccc(-c3ccccc3)cc2)cn1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C36H42N6O4.C4F6O2/c1-35(2,37)33(44)39-30(24-46-23-26-12-6-4-7-13-26)32(43)40-31-22-42(25-38-31)36(3,34(45)41-20-10-11-21-41)29-18-16-28(17-19-29)27-14-8-5-9-15-27;5-3(6,7)1(11)2(12)4(8,9)10/h4-9,12-19,22,25,30H,10-11,20-21,23-24,37H2,1-3H3,(H,39,44)(H,40,43);/t30-,36?;/m1./s1
InChIKeyZQRAPPVWLDIBRN-ZXIKUNFISA-N
MW816.80 g/mol
LogP5.56
Rot. Bonds13

About 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 162193780) has the molecular formula C40H42F6N6O6 and a molecular weight of 816.80 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID162193780
Molecular FormulaC40H42F6N6O6
Molecular Weight816.80 g/mol
Exact Mass816.31
IUPAC Name2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C)(C(=O)N2CCCC2)c2ccc(-c3ccccc3)cc2)cn1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C36H42N6O4.C4F6O2/c1-35(2,37)33(44)39-30(24-46-23-26-12-6-4-7-13-26)32(43)40-31-22-42(25-38-31)36(3,34(45)41-20-10-11-21-41)29-18-16-28(17-19-29)27-14-8-5-9-15-27;5-3(6,7)1(11)2(12)4(8,9)10/h4-9,12-19,22,25,30H,10-11,20-21,23-24,37H2,1-3H3,(H,39,44)(H,40,43);/t30-,36?;/m1./s1
InChIKeyZQRAPPVWLDIBRN-ZXIKUNFISA-N
XLogP5.56
TPSA165.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.80
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

CID 161167645
CID 161167645
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
tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 20711397
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-2-methyl-N-[(2R)-1-oxo-1-[[1-(1-oxo-5-phenyl-1-pyrrolidin-1-ylpentan-2-yl)imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide
CID 59975881
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-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide
CID 20710933
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-(1-oxo-5-phenyl-1-pyrrolidin-1-ylpentan-2-yl)imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride
CID 169428425
2-amino-2-methyl-N-[1-oxo-1-[[1-(3-oxo-1-phenyl-3-pyrrolidin-1-ylpropyl)imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide
CID 20711077
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-[(2R)-1-[[1-[1-[4-(2-fluoropropan-2-yl)phenyl]-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 101022220
2-amino-2-methyl-N-[(2R)-1-[[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 58583537

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 162193780) is 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C)(C(=O)N2CCCC2)c2ccc(-c3ccccc3)cc2)cn1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is ZQRAPPVWLDIBRN-ZXIKUNFISA-N. The full InChI is InChI=1S/C36H42N6O4.C4F6O2/c1-35(2,37)33(44)39-30(24-46-23-26-12-6-4-7-13-26)32(43)40-31-22-42(25-38-31)36(3,34(45)41-20-10-11-21-41)29-18-16-28(17-19-29)27-14-8-5-9-15-27;5-3(6,7)1(11)2(12)4(8,9)10/h4-9,12-19,22,25,30H,10-11,20-21,23-24,37H2,1-3H3,(H,39,44)(H,40,43);/t30-,36?;/m1./s1.
What are the key properties of 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 816.80 g/mol, XLogP of 5.56, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 162193780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).