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

C46H54N12O2 — CID 25230069

IUPAC(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one
SMILESCc1ccnc(N[C@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Nc6nccc(C)n6)C(C)C)[nH]5)cc4)cc3)[nH]2)C(C)C)n1
InChIInChI=1S/C46H54N12O2/c1-27(2)39(55-45-47-21-19-29(5)51-45)43(59)57-23-7-9-37(57)41-49-25-35(53-41)33-15-11-31(12-16-33)32-13-17-34(18-14-32)36-26-50-42(54-36)38-10-8-24-58(38)44(60)40(28(3)4)56-46-48-22-20-30(6)52-46/h11-22,25-28,37-40H,7-10,23-24H2,1-6H3,(H,49,53)(H,50,54)(H,47,51,55)(H,48,52,56)/t37-,38-,39-,40-/m0/s1
InChIKeyVPVJQLPIPKZPIC-YKKXUYLKSA-N
MW807.02 g/mol
LogP7.93
Rot. Bonds13

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

(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one (PubChem CID 25230069) has the molecular formula C46H54N12O2 and a molecular weight of 807.02 g/mol. Its IUPAC name is (2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-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-methylpyrimidin-2-yl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one
PubChem CID25230069
Molecular FormulaC46H54N12O2
Molecular Weight807.02 g/mol
Exact Mass806.45
IUPAC Name(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one
SMILESCc1ccnc(N[C@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Nc6nccc(C)n6)C(C)C)[nH]5)cc4)cc3)[nH]2)C(C)C)n1
InChIInChI=1S/C46H54N12O2/c1-27(2)39(55-45-47-21-19-29(5)51-45)43(59)57-23-7-9-37(57)41-49-25-35(53-41)33-15-11-31(12-16-33)32-13-17-34(18-14-32)36-26-50-42(54-36)38-10-8-24-58(38)44(60)40(28(3)4)56-46-48-22-20-30(6)52-46/h11-22,25-28,37-40H,7-10,23-24H2,1-6H3,(H,49,53)(H,50,54)(H,47,51,55)(H,48,52,56)/t37-,38-,39-,40-/m0/s1
InChIKeyVPVJQLPIPKZPIC-YKKXUYLKSA-N
XLogP7.93
TPSA173.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.02
LogP ≤ 57.93
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-methylpyrimidin-2-yl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-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-methylpyrimidin-2-yl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-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-methylpyrimidin-2-yl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one (CID 25230069) is (2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-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-methylpyrimidin-2-yl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-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-methylpyrimidin-2-yl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one is Cc1ccnc(N[C@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Nc6nccc(C)n6)C(C)C)[nH]5)cc4)cc3)[nH]2)C(C)C)n1.
What is the InChIKey of (2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one?
The InChIKey is VPVJQLPIPKZPIC-YKKXUYLKSA-N. The full InChI is InChI=1S/C46H54N12O2/c1-27(2)39(55-45-47-21-19-29(5)51-45)43(59)57-23-7-9-37(57)41-49-25-35(53-41)33-15-11-31(12-16-33)32-13-17-34(18-14-32)36-26-50-42(54-36)38-10-8-24-58(38)44(60)40(28(3)4)56-46-48-22-20-30(6)52-46/h11-22,25-28,37-40H,7-10,23-24H2,1-6H3,(H,49,53)(H,50,54)(H,47,51,55)(H,48,52,56)/t37-,38-,39-,40-/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-methylpyrimidin-2-yl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one?
(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one has a molecular weight of 807.02 g/mol, XLogP of 7.93, 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-methylpyrimidin-2-yl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one is sourced from PubChem (CID 25230069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).