(2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C35H41F3N8O4 — CID 66769833

IUPAC(2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc(-c4nc([C@@]5(C(C)(C)C)CCCN5C(=O)O)[nH]c4C(F)(F)F)cc3)nc2)[nH]1
InChIInChI=1S/C35H41F3N8O4/c1-32(2,3)34(14-8-16-46(34)30(47)48)29-43-25(26(44-29)35(36,37)38)20-10-12-21(13-11-20)27-39-17-22(18-40-27)23-19-41-28(42-23)24-9-7-15-45(24)31(49)50-33(4,5)6/h10-13,17-19,24H,7-9,14-16H2,1-6H3,(H,41,42)(H,43,44)(H,47,48)/t24-,34+/m0/s1
InChIKeyZJBQRPBJDIHCFY-YUYWZBKDSA-N
MW694.76 g/mol
LogP8.03
Rot. Bonds5

About (2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 66769833) has the molecular formula C35H41F3N8O4 and a molecular weight of 694.76 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID66769833
Molecular FormulaC35H41F3N8O4
Molecular Weight694.76 g/mol
Exact Mass694.32
IUPAC Name(2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc(-c4nc([C@@]5(C(C)(C)C)CCCN5C(=O)O)[nH]c4C(F)(F)F)cc3)nc2)[nH]1
InChIInChI=1S/C35H41F3N8O4/c1-32(2,3)34(14-8-16-46(34)30(47)48)29-43-25(26(44-29)35(36,37)38)20-10-12-21(13-11-20)27-39-17-22(18-40-27)23-19-41-28(42-23)24-9-7-15-45(24)31(49)50-33(4,5)6/h10-13,17-19,24H,7-9,14-16H2,1-6H3,(H,41,42)(H,43,44)(H,47,48)/t24-,34+/m0/s1
InChIKeyZJBQRPBJDIHCFY-YUYWZBKDSA-N
XLogP8.03
TPSA153.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.76
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

(2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67147098
tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123276464
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
methyl N-[(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 59166563
tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 25229877
tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59166325
[1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 70986378
tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 71125759
(2R)-2-(diethylamino)-1-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 143630134
(2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 59347669
tert-butyl (2S)-2-[5-[4-[4-[2-[[but-3-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 143630489
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 66769833) is (2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc(-c4nc([C@@]5(C(C)(C)C)CCCN5C(=O)O)[nH]c4C(F)(F)F)cc3)nc2)[nH]1.
What is the InChIKey of (2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is ZJBQRPBJDIHCFY-YUYWZBKDSA-N. The full InChI is InChI=1S/C35H41F3N8O4/c1-32(2,3)34(14-8-16-46(34)30(47)48)29-43-25(26(44-29)35(36,37)38)20-10-12-21(13-11-20)27-39-17-22(18-40-27)23-19-41-28(42-23)24-9-7-15-45(24)31(49)50-33(4,5)6/h10-13,17-19,24H,7-9,14-16H2,1-6H3,(H,41,42)(H,43,44)(H,47,48)/t24-,34+/m0/s1.
What are the key properties of (2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 694.76 g/mol, XLogP of 8.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66769833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).