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

C46H48F6N12O2 — CID 25229715

IUPAC(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]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)[C@@H](Nc5nccc(C(F)(F)F)n5)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C46H48F6N12O2/c1-25(2)37(61-43-53-19-17-35(59-43)45(47,48)49)41(65)63-21-5-7-33(63)39-55-23-31(57-39)29-13-9-27(10-14-29)28-11-15-30(16-12-28)32-24-56-40(58-32)34-8-6-22-64(34)42(66)38(26(3)4)62-44-54-20-18-36(60-44)46(50,51)52/h9-20,23-26,33-34,37-38H,5-8,21-22H2,1-4H3,(H,55,57)(H,56,58)(H,53,59,61)(H,54,60,62)/t33-,34-,37-,38-/m0/s1
InChIKeyRZLXIXXUISQLQK-JOJDORDVSA-N
MW914.96 g/mol
LogP9.35
Rot. Bonds13

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

(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-1-one (PubChem CID 25229715) has the molecular formula C46H48F6N12O2 and a molecular weight of 914.96 g/mol. Its IUPAC name is (2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-1-one.

Molecular Properties

Compound Name(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-1-one
PubChem CID25229715
Molecular FormulaC46H48F6N12O2
Molecular Weight914.96 g/mol
Exact Mass914.39
IUPAC Name(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]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)[C@@H](Nc5nccc(C(F)(F)F)n5)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C46H48F6N12O2/c1-25(2)37(61-43-53-19-17-35(59-43)45(47,48)49)41(65)63-21-5-7-33(63)39-55-23-31(57-39)29-13-9-27(10-14-29)28-11-15-30(16-12-28)32-24-56-40(58-32)34-8-6-22-64(34)42(66)38(26(3)4)62-44-54-20-18-36(60-44)46(50,51)52/h9-20,23-26,33-34,37-38H,5-8,21-22H2,1-4H3,(H,55,57)(H,56,58)(H,53,59,61)(H,54,60,62)/t33-,34-,37-,38-/m0/s1
InChIKeyRZLXIXXUISQLQK-JOJDORDVSA-N
XLogP9.35
TPSA173.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.96
LogP ≤ 59.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-1-one?
The IUPAC name of (2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-1-one (CID 25229715) is (2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-1-one.
What is the SMILES notation for (2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-1-one?
The canonical SMILES for (2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]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)[C@@H](Nc5nccc(C(F)(F)F)n5)C(C)C)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of (2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-1-one?
The InChIKey is RZLXIXXUISQLQK-JOJDORDVSA-N. The full InChI is InChI=1S/C46H48F6N12O2/c1-25(2)37(61-43-53-19-17-35(59-43)45(47,48)49)41(65)63-21-5-7-33(63)39-55-23-31(57-39)29-13-9-27(10-14-29)28-11-15-30(16-12-28)32-24-56-40(58-32)34-8-6-22-64(34)42(66)38(26(3)4)62-44-54-20-18-36(60-44)46(50,51)52/h9-20,23-26,33-34,37-38H,5-8,21-22H2,1-4H3,(H,55,57)(H,56,58)(H,53,59,61)(H,54,60,62)/t33-,34-,37-,38-/m0/s1.
What are the key properties of (2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-1-one?
(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-1-one has a molecular weight of 914.96 g/mol, XLogP of 9.35, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-1-one is sourced from PubChem (CID 25229715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).