(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

C43H42F6N12O2 — CID 143848650

IUPAC(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)[C@H](Nc1nccc(C(F)(F)F)n1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CNc5nccc(C(F)(F)F)n5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C43H42F6N12O2/c1-24(2)36(59-41-51-18-16-34(58-41)43(47,48)49)39(63)61-20-4-6-32(61)38-53-22-30(56-38)28-13-9-26(10-14-28)25-7-11-27(12-8-25)29-21-52-37(55-29)31-5-3-19-60(31)35(62)23-54-40-50-17-15-33(57-40)42(44,45)46/h7-18,21-22,24,31-32,36H,3-6,19-20,23H2,1-2H3,(H,52,55)(H,53,56)(H,50,54,57)(H,51,58,59)/t31-,32-,36-/m0/s1
InChIKeyVWGMHNCKRJVRLP-QOVAEWSBSA-N
MW872.88 g/mol
LogP8.33
Rot. Bonds12

About (2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 143848650) has the molecular formula C43H42F6N12O2 and a molecular weight of 872.88 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID143848650
Molecular FormulaC43H42F6N12O2
Molecular Weight872.88 g/mol
Exact Mass872.35
IUPAC Name(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)[C@H](Nc1nccc(C(F)(F)F)n1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CNc5nccc(C(F)(F)F)n5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C43H42F6N12O2/c1-24(2)36(59-41-51-18-16-34(58-41)43(47,48)49)39(63)61-20-4-6-32(61)38-53-22-30(56-38)28-13-9-26(10-14-28)25-7-11-27(12-8-25)29-21-52-37(55-29)31-5-3-19-60(31)35(62)23-54-40-50-17-15-33(57-40)42(44,45)46/h7-18,21-22,24,31-32,36H,3-6,19-20,23H2,1-2H3,(H,52,55)(H,53,56)(H,50,54,57)(H,51,58,59)/t31-,32-,36-/m0/s1
InChIKeyVWGMHNCKRJVRLP-QOVAEWSBSA-N
XLogP8.33
TPSA173.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.88
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one with MolForge

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Related Compounds

Daclatasvir
CID 25154714
Daclatasvir Dihydrochloride
CID 25154713
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 24737672
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 24897548
2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 24898191
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
methyl N-[(1S)-1-[(2S)-2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46892884
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46937954
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46938006
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49765036
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 49772296
methyl N-[(1R)-2-[(2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 49773238

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 143848650) is (2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is CC(C)[C@H](Nc1nccc(C(F)(F)F)n1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CNc5nccc(C(F)(F)F)n5)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of (2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is VWGMHNCKRJVRLP-QOVAEWSBSA-N. The full InChI is InChI=1S/C43H42F6N12O2/c1-24(2)36(59-41-51-18-16-34(58-41)43(47,48)49)39(63)61-20-4-6-32(61)38-53-22-30(56-38)28-13-9-26(10-14-28)25-7-11-27(12-8-25)29-21-52-37(55-29)31-5-3-19-60(31)35(62)23-54-40-50-17-15-33(57-40)42(44,45)46/h7-18,21-22,24,31-32,36H,3-6,19-20,23H2,1-2H3,(H,52,55)(H,53,56)(H,50,54,57)(H,51,58,59)/t31-,32-,36-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 872.88 g/mol, XLogP of 8.33, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 143848650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).